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# UTCCP-P-85 Dynamical Quark Effects on Light Quark Masses

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## Abstract

We present results for light quark masses from a systematic lattice QCD study with two degenerate flavors of dynamical quarks. Simulations are made with a renormalization-group improved gauge action and a mean-field improved clover quark action for sea quark masses corresponding to $`m_{\mathrm{PS}}/m_\mathrm{V}0.8`$–0.6 and the lattice spacing $`a=0.22`$–0.11 fm. In the continuum limit we find $`m_{ud}^{\overline{MS}}(2\mathrm{GeV})=3.44_{0.22}^{+0.14}`$ MeV using the $`\pi `$ and $`\rho `$ meson masses as physical input, and $`m_s^{\overline{MS}}(2\mathrm{GeV})=88_6^{+4}`$ MeV or $`90_{11}^{+5}`$ MeV with the $`K`$ or $`\varphi `$ meson mass as additional input. The quoted errors represent statistical and systematic combined, the latter including those from continuum and chiral extrapolations, and from renormalization factors. Compared to quenched results, two flavors of dynamical quarks reduce quark masses by about 25%.

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Masses of light quarks belong to the most fundamental parameters of the Standard Model, and yet their precise values have been difficult to determine due to quark confinement. Lattice QCD provides a fundamental approach to overcome this problem since it enables first principle calculations of hadron masses as functions of quark masses. This approach has progressed considerably recently through high statistics calculations that have allowed the continuum limit to be taken for quark masses, and the development of non-perturbative renormalization techniques for a reliable conversion of lattice bare quark masses to those in the continuum.

These studies, however, have been carried out within the quenched approximation which ignores effects of sea quarks. A limitation, shown in Ref., is that the strange quark mass cannot be consistently determined, with the values differing by 20% depending on the choice of meson mass taken for input. It has been suspected, furthermore, that dynamical sea quark effects sizably reduce the values of light quark masses.

Clearly, systematic full QCD studies incorporating dynamical sea quark effects are needed for progress in the determination of quark masses. A recent attempt has been reported in. In this Letter we present results of our investigation in which the $`u`$ and $`d`$ quarks, assumed degenerate, are simulated dynamically while the $`s`$ quark is treated in the quenched approximation.

Full QCD simulations are computationally much more demanding than quenched simulations. This problem can be significantly eased by the use of improved actions. Because of reduced cutoff errors, they should allow continuum extrapolations from coarser lattices, and hence require smaller lattice sizes, and smaller computational costs, for simulations with the same physical lattice size.

We employ improved actions both for the gluon part and the quark part. The gluon action consists of $`1\times 1`$ and $`1\times 2`$ Wilson loops whose coefficients are determined by an approximate renormalization-group analysis. For the quark part we choose the “clover” improvement of the Wilson action, adopting, for the clover coefficient, a mean-field value $`c_{SW}=P^{3/4}`$. We substitute the one-loop result $`P=10.1402g^2`$ for the plaquette $`P`$, which agrees within 8% with the values measured in our runs. The one-loop result of $`c_{SW}`$ is found to be close to our choice.

The improved action described here was tested in our preparatory full QCD study. We found that scaling violation in hadron masses is small with this action already at $`a^11`$ GeV, as compared to $`a^1>\mathrm{\hspace{0.17em}2}`$ GeV needed for the standard plaquette and Wilson quark actions. We therefore aim at a continuum extrapolation from simulations made at $`a^11`$–2 GeV.

We make runs at three values of the coupling $`\beta 6/g^2=1.8,1.95,2.1`$ to cover this range, employing lattices of a similar physical spatial size $`La2.5`$ fm, as listed in Table I. For each $`\beta `$, gauge configurations are generated by the hybrid Monte Carlo algorithm at four values of the sea quark hopping parameter $`\kappa _{sea}`$ corresponding to the pseudoscalar (PS) to vector (V) meson mass ratio of $`M_{PS}/M_V0.8`$, 0.75, 0.7 and 0.6. For each sea quark mass, we calculate hadron masses at five values of the valence quark hopping parameter $`\kappa _{val}`$ corresponding to $`M_{PS}/M_V0.8`$, 0.75, 0.7, 0.6 and 0.5, taking unequal as well as equal quark mass cases. Masses are extracted from hadron propagators with the standard correlated $`\chi ^2`$ fit. Errors are estimated with the jackknife procedure with a bin size of 50 trajectories, derived from an autocorrelation study.

For the Wilson-type quark action including the clover action, different definitions of quark masses lead to results that differ at finite lattice spacing due to explicit breaking of chiral symmetry. We employ three definitions in the present work, checking consistency among them for reliability of results: (i) using the axial vector Ward identity, we define,

$$m_q^{\mathrm{AWI}}a=\underset{t\mathrm{}}{lim}\frac{_4A_4^{\mathrm{imp}}(t)P(0)}{2P(t)P(0)},$$
(1)
with $`P`$ the pseudoscalar density and $`A_4^{\mathrm{imp}}=A_4+c_A_4P`$ the axial vector current improved to $`O(a)`$; (ii) another possibility, suggested by the vector Ward identity and naturally appearing in perturbative analyses, reads $`m_q^{\mathrm{VWI}}a=(1/\kappa 1/\kappa _c)/2`$ where $`\kappa _c`$ represents the critical hopping parameter at which the PS meson mass vanishes $`M_{PS}(\kappa _{val}=\kappa _{sea}=\kappa _c)=0`$; (iii) a third possibility, suggested in and denoted by $`m_q^{\mathrm{VWI},\mathrm{PQ}}`$, replaces $`\kappa _c`$ in (ii) by the “partially quenched” critical value $`\kappa _c^{\mathrm{PQ}}`$ where the PS meson mass vanishes as a function of the valence hopping parameter $`\kappa _{val}`$ when $`\kappa _{sea}`$ for sea quark is fixed to the physical point of $`u`$ and $`d`$ quark, $`M_{PS}(\kappa _{val}=\kappa _c^{\mathrm{PQ}};\kappa _{sea}=\kappa _{ud})=0`$.

We express the PS meson mass $`M_{PS}^2`$ in terms of quark masses by a general quadratic ansatz of the form,

$`M_{PS}^2a^2`$ $`=`$ $`b_sm_{sea}a+b_vm_{val}a+c_s(m_{sea}a)^2`$ (2)
$`+`$ $`c_v(m_{val}a)^2+c_{sv}m_{sea}am_{val}a.`$ (3)
Here $`m_{val}=(m_{val,1}+m_{val,2})/2`$ with $`m_{val,i}(i=1,2)`$ the bare mass of the valence quark and antiquark of the PS meson, and $`m_{sea}`$ the mass of sea quark. We mention that details vary depending on the definitions, e.g., terms depending only on $`m_{sea}`$ are absent for the case of AWI mass since with (1) $`M_{PS}`$ is zero for vanishing $`m_{val}`$, and a cross term $`m_{val,1}am_{val,2}a`$ is found to be necessary in the case of VWI mass.

The vector meson mass $`M_V`$ is written in a similar manner, adopting, however, PS meson masses as independent variables. We fit data with the formula

$`M_Va`$ $`=`$ $`A+B_s\mu _{sea}a+B_v\mu _{val}a`$ (4)
$`+`$ $`C_s\mu _{sea}^2a^2+C_v\mu _{val}^2a^2+C_{sv}\mu _{sea}a\mu _{val}a.`$ (5)
Here $`\mu _{val}=(\mu _1+\mu _2)/2`$ represents the average of PS meson mass squared $`\mu _i=M_{PS}^2(\kappa _{val,i},\kappa _{val,i};\kappa _{sea})`$ made of a degenerate quark-antiquark pair of the valence hopping parameter $`\kappa _{val,i}`$, and $`\mu _{sea}=M_{PS}^2(\kappa _{sea},\kappa _{sea};\kappa _{sea})`$.

Fitting our hadron mass data with (3) and (5) we find reasonable results with $`\chi ^2/N_{\mathrm{DF}}`$ in the range 0.6–2.3 (except for (3) for VWI quark mass at $`\beta =1.8`$ for which $`\chi ^2/N_{\mathrm{DF}}=4.0`$). We then determine the bare lattice value of the average $`u`$ and $`d`$ quark mass $`m_{ud}a`$ by fixing the valence and sea quark masses to be degenerate in (3) and (5), and requiring the experimental value for the ratio $`M_\pi /M_\rho =0.1757`$. For the $`s`$ quark mass $`m_sa`$ we use either $`M_K/M_\rho =0.6477`$ or $`M_\varphi /M_\rho =1.3267`$ while keeping the sea quark mass $`m_{sea}`$ at the value $`m_{ud}`$ determined above. The lattice scale $`a^1`$ is set using $`M_\rho =0.7684`$ GeV as input.

We convert bare quark masses calculated above to renormalized quark masses in the $`\overline{MS}`$ scheme at $`\mu =1/a`$ through $`m_R^{\mathrm{VWI}}a=Z_m(g^2)m_q^{\mathrm{VWI}}a`$ and $`m_R^{\mathrm{AWI}}a=(Z_A(g^2)/Z_P(g^2))m_q^{\mathrm{AWI}}a`$. In these relations, the $`O(a)`$ improvement terms with the coefficients $`b_m`$, $`b_A`$ and $`b_P`$ are also included. For renormalization factors and improvement coefficients, including that for $`c_A`$, one-loop perturbative values for massless quark are used. For the coupling constant we adopt a mean-field improved value in the $`\overline{MS}`$ scheme appropriate for the RG-improved gluon action (see Table I for numerical values): $`g_{\overline{MS}}^2(1/a)=(3.648W_{1\times 1}2.648W_{1\times 2})\beta /60.1006+0.03149N_f`$ where measured values extrapolated to zero sea quark mass are substituted for the Wilson loops. The results for quark masses are run from $`\mu =1/a`$ to $`\mu =2`$ GeV using the 3-loop beta function for $`N_f=2`$. Numerical values of quark masses at each $`\beta `$ are given in Table II.

In Fig. 1 we show our two-flavor full QCD results for $`m_{ud}^{\overline{MS}}(2\mathrm{GeV})`$ with filled symbols. The values for the three definitions, while differing sizably at finite lattice spacings, tend to converge toward the continuum limit. A similar trend has been seen in the quenched data for the standard action, reproduced in Fig. 1 with thin open symbols.

For our choice of the improved action, the scaling violation starts at $`O(g_{\overline{MS}}^2(\mu )a)`$ for the quark masses at the scale $`\mu =2`$ GeV. We therefore make a continuum extrapolation linear in $`a`$. The results are given in Table II. The masses for the three definitions are consistent with each other at two-sigma level of statistics. Hence we carry out a combined linear fit, as shown in Fig. 1 by dashed lines, obtaining $`m_{ud}=3.44(9)`$ with $`\chi ^2/N_{\mathrm{DF}}=2.9`$ where the error is only statistical. The systematic error of the continuum extrapolation is estimated from the spread of values obtained by separate fits of data for the three definitions. The fractional error thus calculated is given in Table III.

This table lists our estimate for two more systematic errors that we need to incorporate. One is an uncertainty due to chiral extrapolations. We estimate this error from the change of the combined linear fit in the continuum limit when the quadratic term $`\mu ^2`$ in the vector mass formula (5) is replaced by $`\mu ^{3/2}`$ or cubic terms $`m^3`$ are included in the PS mass formula (3). Another is the error due to the use of one-loop perturbative values for the renormalization factors. As non-perturbative values are not yet available, we estimate the effect of higher order contributions by recalculating masses while either shifting the matching scale from $`\mu =1/a`$ to $`\mu =\pi /a`$ or using an alternative definition of coupling given by $`g_{\overline{MS}}^2(1/a)=W_{1\times 1}\beta /6+0.2402+0.03149N_f`$ using only the plaquette.

Combining the statistical error and the systematic errors listed in Table III by quadrature to obtain the total error, we find for our final value,

$$m_{ud}^{\overline{MS}}(2\mathrm{GeV})=3.44_{0.22}^{+0.14}\mathrm{MeV}(N_f=2).$$
(6)
Our full QCD result for the average $`u`$-$`d`$ quark mass is considerably lower than our previous quenched result for the standard action given in as

$$m_{ud}^{\overline{MS}}(2\mathrm{GeV})=4.57(18)\mathrm{MeV}(N_f=0,\mathrm{standard}),$$
(7)
where the error is only statistical. In order to confirm that the decrease is a dynamical sea quark effect, we carry out a quenched simulation using the same improved gluon and quark actions as for the full QCD runs. This simulation is made at 10 values of $`\beta `$ chosen so that the string tension matches that of two-flavor full QCD for each simulated value of sea quark mass and for the chiral limit at $`\beta =1.95`$ and 2.1.

Analyses leading from hadron masses to quark masses parallel those for full QCD. In particular we employ polynomial chiral expansions of the form (3)–(5), except that terms referring to sea quark masses are dropped. As a cross-check we also make an analysis parallel to the one in, employing quenched chiral perturbation theory formulae, and obtain consistent results.

We plot results of this quenched analysis with thick open symbols in Fig. 1. Good consistency is observed between the continuum values for the standard and improved actions. We also note that scaling violations are visibly reduced for the latter. Making a combined linear extrapolation we obtain in the continuum limit,

$$m_{ud}^{\overline{MS}}(2\mathrm{GeV})=4.36_{0.17}^{+0.14}\mathrm{MeV}(N_f=0,\mathrm{improved}),$$
(8)
where the error is estimated in a similar way as for full QCD. From this analysis we conclude that the effect of two dynamical quarks is to decrease $`m_{ud}^{\overline{MS}}(2\mathrm{GeV})`$ by about 25%.

In Fig. 2 we show results for the strange quark mass $`m_s^{\overline{MS}}(2\mathrm{GeV})`$ determined from the $`K`$ meson mass. A parallel figure obtained with the $`\varphi `$ meson mass is given in Fig. 3. Using $`K^{}`$ instead of $`\varphi `$ gives the same results within 1%. The strange quark is heavy enough so that the difference between $`\kappa _c`$ and $`\kappa _c^{PQ}`$ has only small effects on the VWI masses in full QCD. Employing combined linear continuum extrapolations in $`a`$ (with $`\chi ^2/N_{\mathrm{DF}}=1.3`$ and 3.0, respectively), and estimating the error in the same way as for $`m_{ud}`$ (see Table III for details), we obtain

$`m_s^{\overline{MS}}(2\mathrm{GeV})`$ $`=`$ $`88_6^{+4}\mathrm{MeV}M_K\mathrm{input}(N_f=2)`$ (9)
$`=`$ $`90_{11}^{+5}\mathrm{MeV}M_\varphi \mathrm{input}(N_f=2).`$ (10)
With (6) this gives $`m_s^{\overline{MS}}/m_{ud}^{\overline{MS}}=26(2)`$ to be compared with 24.4(1.5) computed from chiral perturbation theory to one loop.

Similar analyses for quenched QCD lead to the results

$`M_K`$ input:
$`m_s^{\overline{MS}}(2\mathrm{GeV})`$ $`=`$ $`110_4^{+3}\mathrm{MeV}(N_f=0,\mathrm{improved})`$ (11)
$`=`$ $`116(3)\mathrm{MeV}(N_f=0,\mathrm{standard})`$ (12)
$`M_\varphi `$ input:
$`m_s^{\overline{MS}}(2\mathrm{GeV})`$ $`=`$ $`132_6^{+4}\mathrm{MeV}(N_f=0,\mathrm{improved})`$ (13)
$`=`$ $`144(6)\mathrm{MeV}(N_f=0,\mathrm{standard}),`$ (14)
where the values for the standard action are also quoted for comparison.

The quenched values for the standard and improved actions are mutually consistent for each choice of the input. This confirms the existence of a systematic uncertainty of 20–30% in the value of $`m_s^{\overline{MS}}`$ in quenched QCD.

One of our important results for the strange quark mass is that this uncertainty disappears within an error of 10% by the inclusion of two flavors of sea quarks. The consistency reflects a closer agreement of the $`KK^{}`$ and $`K\varphi `$ mass splittings with experiment in our two-flavor QCD results compared to the quenched case.

Another important result is that dynamical quark effects reduce the value of $`m_s^{\overline{MS}}`$ significantly, from the range 110–140 MeV in quenched QCD to 90 MeV for two-flavor full QCD. It will be interesting to see whether the inclusion of dynamical effects of the strange quark itself would decrease the value of $`m_s^{\overline{MS}}`$ even further. This is an important issue to settle as our two-flavor results are already close to the lower bounds estimated from the positivity of spectral functions.

Clearly, establishing the values of light quark masses incorporating three flavors of dynamical quarks will be one of the main tasks of future lattice QCD calculations.

This work is supported in part by Grants-in-Aid of the Ministry of Education (Nos. 09304029, 10640246, 10640248, 10740107, 11640250, 11640294, 11740162). AAK and TM are supported by the JSPS Research for the Future Program (No. JSPS-RFTF 97P01102). GB, SE, TK, KN and HPS are JSPS Research Fellows.


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# A transferable nonorthogonal tight-binding model of germanium: application to small clusters

## Abstract

We have developed a transferable nonorthogonal tight-binding total energy model for germanium and use it to study small clusters. The cohesive energy, bulk modulus, elastic constants of bulk germanium can be described by this model to considerably good extent. The calculated bulk phase diagram for germanium agrees well with LDA results. The geometries and binding energies found for small Gen clusters with $`n=310`$ are very close to previous ab initio calculations and experiments. All these results suggest that this model can be further applied to the simulation of germanium cluster of larger size or with longer time scale, for which ab initio methods is much more computational expensive.

In the past decade, tight-binding molecular dynamics (TBMD) has evolved into a powerful approach in the simulation of semiconductor materials . In the tight-binding scheme, although the system is still described in a quantum-mechanical manner, the computational cost is significantly reduced due to the parameterization of Hamiltonian matrix elements. In many cases of material simulations, it might offer a satisfactory compromise between empirical  and first principle  methods for modeling the interatomic interaction. As an alternative of the accurate but costly ab initio molecular dynamics, TBMD can handle more complicated systems with acceptable accuracy .

For carbon and silicon, there are several well established orthogonal  and nonorthogonal  tight-binding models. Although the orthogonal models works well for various bulk systems , Menon found that the inclusion of the nonorthogonality of tight-binding basis is essential for describing the geometries and binding energies of small silicon clusters . Compared to carbon and silicon, there is much fewer tight-binding models developed for germanium. Recently, M.Menon has extended the nonorthogonal tight-binding (NTB) scheme to germanium and calculated the structures and cohesive energies of small Gen clusters . Although the cluster geometries obtained in Ref. are generally consistent with ab initio results, the binding energies are overestimated. In this work, we perform an independent fitting of NTB parameters for germanium, which describes binding energies of germanium clusters better than that in Ref.. This model is employed to study some bulk properties and considerably good results are obtained.

In Menon’s NTB model , the total binding energy $`E_b`$ of a system with $`N_a`$ atoms can be written as a sum

$$E_b=E_{el}+E_{rep}+N_aE_0$$
(1)
$`E_{el}`$ is the electronic band energy, defined as the sum of one-electron energies $`ϵ_k`$ for the occupied states: $`E_{el}=_k^{occ}ϵ_k`$. In Eq.(1), a constant energy correction term $`N_aE_0`$ and a repulsive interaction $`E_{rep}`$ are also included.

On nonorthogonal basis set, the eigenvalues $`ϵ_k`$ of system are determined from the secular equation:

$$\mathrm{det}|H_{ij}ϵS_{ij}|=0.$$
(2)
Here the overlap matrix elements $`S_{ij}`$ are constructed in the spirit of extended Hückel theory ,

$$S_{ij}=\frac{2V_{ij}}{K(ϵ_i+ϵ_j)}$$
(3)
and the nonorthogonal Hamiltonian matrix elements by

$$H_{ij}=V_{ij}[1+\frac{1}{K}S_2^2]$$
(4)
where

$$S_2=\frac{(S_{ss\sigma }2\sqrt{3}S_{sp\sigma }3S_{pp\sigma }+3S_{pp\pi })}{4}$$
(5)
is the nonorthogonality between two $`sp^3`$ bonding orbitals and $`K`$ is a environment dependent empirical parameter .

The $`H_{ij}`$ and $`S_{ij}`$ depend on the interatomic distance through the universal parameters $`V_{ij}`$, which are calculated within Slater-Koster’s scheme . The scaling of the Slater-Koster parameters $`V_{\lambda \lambda ^{}\mu }`$ is taken to be exponential with the interatomic distance $`r`$

$$V_{\lambda \lambda ^{}\mu }(r)=V_{\lambda \lambda ^{}\mu }(d_0)e^{\alpha (rd_0)}$$
(6)
where $`d_0=2.45\AA `$ is the bond length for germanium crystal in the diamond structure .

The repulsive energy $`E_{rep}`$ in Eq.(1) is given by the summation of pairwise potential function $`\chi (r)`$:

$$E_{rep}=\underset{i}{}\underset{j>i}{}\chi (r_{ij})=\underset{i}{}\underset{j>i}{}\chi _0e^{4\alpha (r_{ij}d_0)}$$
(7)
where $`r_{ij}`$ is the separation between atom $`i`$ and $`j`$.

In practice, we adopt the Slater-Koster hopping integrals $`V_{\lambda \lambda ^{}\mu }(d_0)`$ fitted from the band structure of bulk germanium . The on-site orbital energies $`ϵ_s`$, $`ϵ_p`$ are taken from atomic calculations . The only four adjustable parameters $`\alpha `$, $`K`$, $`\chi _0`$, $`E_0`$ are fitted to reproduce the fundamental properties of germanium bulk and dimer. The input properties include: the experimental values of bulk interatomic distance 2.45 $`\AA `$ , dissociation energy 2.65 eV  and vibrational frequency (286$`\pm `$5 cm-1)  of Ge2 dimer, as well as theoretical bond length of Ge2 (2.375 Å) from accurate quantum chemistry calculation at G2(MP2) level . The fitted parameters are given in Table I.

We can first check the validity of the present NTB scheme by studying the fundamental properties of germanium solid in diamond phase. The obtained cohesive energy 3.58 eV/atom is very close to experimental value 3.85 eV/atom . Furthermore, we have calculated the bulk modulus $`B`$ and elastic constants $`C_{11}`$, C12, C44 of germanium and compared with experimental values  in Table II. Most of the bulk elastic properties such as $`B`$, $`C_{11}`$, C12 are well reproduced except that the C44 is overestimated by 0.35 Mbar in our model.

By using the NTB scheme, we have also calculated the equation of states of germanium in different phases. In Fig.1, we present the zero-temperature phase diagram of the fcc, sc, diamond and type I clathrate obtained from NTB model, along with recent LDA plane-wave pseudopotential calculations . It is worthy to noted that our NTB model is able to described the energy and atomic volume of clathrate phase. The energy of clathrate I is 0.06 eV/atom higher than that of diamond phase and its relative volume is about 15$`\%`$ larger than diamond phase. These results are consistent with the 0.08 eV energy difference and $`15\%`$ volume change from LDA calculation . The success in clathrate phase is important since the clathrate is also four-coordinated structure . On the other hand, it is natural to find that the agreement between LDA and NTB scheme become worse in the high-coordinated phases like fcc since the present model is fitted from the diamond phase and dimer. However, the relative poor description of high coordinate phase will not influence the study on germanium clusters since such high coordination ($``$ 12) does not exist in the geometries of germanium clusters. Considering its extreme simplicity and small number of adjustable parameters, the current NTB scheme gives a sufficient satisfactory overall description of bulk germanium properties. Therefore, one can expect that the model to give a reasonable description on the germanium clusters.

In this paper, we determine the lowest energy structures of the Gen clusters with $`n=310`$ by using TBMD full relaxation. The ground state structures of Gen ($`n=510`$) are presented in Fig.2 and the geometrical parameters of small Gen ($`n=37`$) clusters are compared with previous ab initio calculations  in Table III. In general, both the lowest energy structures and their characteristic bond length agree well with ab initio results. A brief description is given in the following.

The minimum energy structure found for Ge3 is an isosceles triangle (C2v) with bond length 2.38 Å and apex angle $`\theta =69.5^{}`$, in agreement with ab initio calculations (see Table III for comparison). The linear chain has higher total energy of about 0.95 eV.

The ground state structure of germanium tetramer is a planar rhombus (D2h) with side length 2.44 Å and minor diagonal length 2.57 Å. This structure has been predicted as ground state in all ab initio calculations  and the tight-binding bond length are close to ab initio results.

For the Ge5, the lowest energy configuration is obtained as a strongly compressed trigonal bipyramid (D3h). The energy of structure is lower than the perfect trigonal bipyramid by 0.62 eV and the planar edge capped rhombus by 0.35 eV. The trigonal bipyramid structure has been considered in all of the previous ab initio studies . In those LDA based simulation without symmetry constraint , the trigonal bipyramid is found to undergo severe compression and relax to the structure in Fig.2.

A distorted octahedron (D4h) is obtained for Ge6 as lowest energy structure. This structure is found to be energetically degenerated with a edge-capped trigonal bipyramid ($`\mathrm{\Delta }E=0.018`$ eV). This result agree well with recent B3LYP and Car-Parrinello calculation of Ge6 .

In the case of Ge7, we find a compressed pentagonal bipyramid with D5h symmetry as ground state and energetically lower than the face capped octahedron by 0.63 eV. The pentagonal bipyramid structure has also been obtained from LDA based simulations .

An additional atom capped to pentagonal bipyramid of Ge7 yields the lowest energy structure for Ge8. This structure is more stable over the bicapped octahedron by 0.08 eV. Both of these two structures are found for Ge8 in Car-Parrinello simulation, while bicapped octahedron is lower in energy by 0.03 eV .

A bicapped pentagonal bipyramid is found for Ge9. It is more stable than a capped distorted square antiprism by 0.06 eV. The current ground state structure has been found in Car-Parrinello simulation for Ge9  but it is 0.08 eV higher than the capped square antiprism structure.

For Ge10, the tetracapped trigonal prism (C3v) is found to be most stable and 0.16 eV lower than the bicapped square antiprism (D4d). This ground state structure is consistent with previous LDA results .

In Table IV, we compare the binding energy per atom $`E_b/n`$ for Gen ($`n=210`$) with the other theoretical and available experimental results. Due to the local density approximation, LDA calculation  has systematically overestimated the cluster binding energies. The more accurate binding energies for small germanium clusters up to five atoms has been provided by a more sophisticated G2(MP2) computation . Although all the empirical parameters in our NTB model are fitted from dimer and bulk solid and there is no bond counting correction included, the experimental cohesive energies are fairly well reproduced by our calculation. Typical discrepancy between our calculation and experiment is less than 0.1 eV for those clusters. The successful description of binding energy within the present size range further demonstrates the transferability of the nonorthogonal tight-binding approach. In Table IV, we have also included the binding energies from Menon’s NTB model for Gen clusters . Although the geometries of Gen found in their work is almost the same as our results, the binding energies of Gen starting from Ge5 in Ref.13 are about 0.10 $``$ 0.2 eV higher than our results and experimental values.

In summary, a nonorthogonal tight-binding model for germanium has been developed in this work. The transferability of the model is tested by various of bulk phases. The agreements between NTB model and ab initio results for bulk solids and small clusters are satisfactory. For most Gen cluster with $`n=3`$ to 10, the ground state geometries from tight-binding model coincide with those from ab initio calculation. The only exceptional cases are Ge8 and Ge9, in which the ab initio metastable isomers are predicted as ground states by NTB scheme. However, the energy difference between the ground state configuration and the isomer is less than 0.01 eV/atom and within the accuracy of tight-binding approach. Therefore, the NTB model developed in this work can be applied to explore the configuration space of larger germanium clusters with $`n>10`$, for which a global minimization at the ab initio level is significantly more expensive. Our further studies shall include a genetic algorithm for sampling the phase space and finding possible low energy structural isomers of germanium clusters. Thus, first principle structural optimization can be performed on these local minima structures. On the other hand, this model will be also employed to simulate the thermodynamic properties such as melting and growth process of germanium cluster, which require a long time scale in TBMD simulation.

This work is partially supported by the U.S. Army Research Office (Grant DAAG55-98-1-0298) and the National Natural Science Foundation of China. The author (J.Zhao) are deeply grateful to Prof.E.Tosatti, Dr.J.Kohanoff, Dr.A.Buldum, and Prof.J.P.Lu for discussions.

Corresponding author: zhaoj@physics.unc.edu


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# Reversing quantum dynamics with near-optimal quantum and classical fidelity

## Abstract

We consider the problem of reversing quantum dynamics, with the goal of preserving an initial state’s quantum entanglement or classical correlation with a reference system. We exhibit an approximate reversal operation, adapted to the initial density operator and the “noise” dynamics to be reversed. We show that its error in preserving either quantum or classical information is no more than twice that of the optimal reversal operation. Applications to quantum algorithms and information transmission are discussed.

PACS numbers: 03.67-a, 03.67.Hk, 5.40.Ca, 89.70.+c

Introduction. Counteracting the effects on quantum systems of noise generated by interaction with an environment is a central problem for the emerging field of quantum information processing. It’s solution can be expected to have applications in quantum computation, precision measurement and information transmission. In this Letter we exhibit a reversal operation which takes account of both the noise and the initial density operator, to achieve near-optimal preservation of the initial density operator’s quantum entanglement or classical correlation with a reference system.

We model quantum noise in a system $`Q`$ by the most general dynamics that can arise via a unitary interaction $`U^{QE}`$ with an environment $`E`$ in initial state $`|0^E`$. This is a trace-preserving completely positive map $`𝒜:\rho _iA_i\rho A_i^{}`$, where $`A_i:=i^E|U^{QE}|0^E`$. The $`A_i`$ form a *decomposition* of $`𝒜`$, $`𝒜\{A_i\}`$. When such a map $`𝒜`$ acts on $`Q`$, an entangled state $`|\psi _0^{RQ}:=_i\sqrt{p_i}|i^R|i^Q`$ of $`Q`$ with a reference system $`R`$ evolves as:

$`|\mathrm{\Psi }_0`$ $`:=`$ $`{\displaystyle \underset{i}{}}\sqrt{p_i}|i^R|i^Q|0^E`$ (1)
$`|\mathrm{\Psi }_f`$ $`:=`$ $`{\displaystyle \underset{ij}{}}\sqrt{p_i}|i^RA_j|i^Q|j^E.`$ (2)
The entanglement fidelity $`F_e(\rho ,𝒜)`$ is defined as $`P_0|\mathrm{\Psi }_f^2`$, where $`P_0:=|\psi _0^{RQ}\psi _0^{RQ}|I^E`$ . Thus $`F_e`$ is the squared norm of the projection of the final state in (1) onto the subspace associated with the initial entangled state $`|\psi _0^{RQ}`$. It depends only on $`\rho :=_ip_i|i^Qi^Q|`$, and is given by $`_i|\mathrm{tr}A_i\rho |^2`$. When $`\rho =|\psi \psi |`$, it is equal to the input-output fidelity $`\psi |𝒜(|\psi \psi |)|\psi `$. For an ensemble $`E=\{p_i,\rho _i\}`$ (where state $`\rho _i`$ occurs with probability $`p_i`$), we define the *average entanglement fidelity* by $`\overline{F}_e(E,𝒜):=_ip_iF_e(\rho _i,𝒜)`$. A special case is

$`F_{cl}(\rho ,𝒜):={\displaystyle \underset{i}{}}p_ii|𝒜(|ii|)|i=\overline{F}_e(\{p_i,|ii|\},𝒜),`$ (3)
where the $`|i`$ form an eigenbasis of $`\rho `$ and $`\rho =_ip_i|ii|`$. This is the classical fidelity for the classical information (quantified by $`S(\rho )`$) of the ensemble of orthogonal eigenstates of the input density operator $`\rho `$. Another special case is an ensemble consisting of a single density operator $`\rho `$. In this case it is just $`F_e(\rho ,𝒜)`$ and may be viewed as the fidelity for transmission of the amount $`S(\rho )`$ of quantum information.

The average entanglement fidelity can equivalently be defined as the norm squared of the projection of the overall final state onto the subspace in which entangled states $`|\psi _i^{RQ}`$ representing the initial ensemble are correctly correlated with orthogonal states of an additional reference system $`S`$:

$`\overline{F}_e`$ $`=`$ $`P_cI^E|\mathrm{\Psi }_f^2`$ (4)
$`=`$ $`\mathrm{tr}P_c(^{RS}𝒜)|\psi _0^{RQS}\psi _0^{RQS}|,`$ (5)
where $`P_c:=_i|i^Si^S||\psi _i^{RQ}\psi _i^{RQ}|`$. The initial state of $`RQS`$ may be $`|\psi _0^{RQS}:=_i\sqrt{p_i}|l^S|\psi _i^{RQ}`$, with the ensemble of entangled states in $`RQ`$ produced by entanglement with $`S`$. Alternatively, the initial state of $`RQS`$ may be mixed, with perfect classical correlation rather than entanglement, between a basis of $`S`$ and the different entangled states of $`RQ`$. In this case $`|\psi _0^{RQS}\psi _0^{RQS}|`$ is given by $`_ip_i|i^Si^S||\psi _i^{RQ}\psi _i^{RQ}|`$ in (5). The average entanglement measure is insensitive to whether entanglement, or merely classical correlation, exists between $`S`$ and $`RQ`$.

For example, consider the special case of $`F_{cl}`$. Here the reference system $`R`$ plays no role as the $`\rho _i`$ are pure. After suppressing $`R`$, $`P_c=_i|i^S|i^Qi^Q|i^S|`$. $`S`$ contains a record of the classical information sent. $`S`$ and $`Q`$ may be supposed to be either entangled or classically correlated, with $`\rho _0^{SQ}=_{i,j}\sqrt{p_ip_j}|i^Sj^S||i^Qj^Q|`$ or $`\rho _0^{SQ}=_ip_i|i^Si^S||i^Qi^Q|`$, for orthonormal system and reference bases $`|i`$, where the system basis is the eigenbasis of $`\rho `$. In either case, computing the probability $`\mathrm{tr}(P_c\rho _f^{SQ})`$ that the final system-reference state falls into the subspace in which system and reference exhibit perfect classical correlation in the desired bases, gives the classical fidelity $`F_{cl}(\rho ,𝒜)`$.

The reversal operation. We motivate the definition of the near-optimal reversal operation $`_{𝒜,\rho }`$ by considering operations $`𝒜`$ that are perfectly reversible on a “code” subspace $`C`$. Let $`P_C`$ be the projector onto $`C`$. Perfectly reversible operations have a decomposition $`A_i`$ for which $`A_iP_C=\sqrt{p_i}W_i`$, where the $`W_i`$ are partial isometries from $`C`$ into orthogonal subspaces, which means that $`W_i^{}W_j=\delta _{ij}P_C`$. Without loss of generality, assume that the ranges of the $`W_i`$ span the state space. The reversal operation has a decomposition consisting of the operators $`W_i^{}=P_CA_i^{}/\sqrt{p_i}`$. This resembles the adjoint (defined using the Hilbert-Schmidt inner product $`(A,B):=\mathrm{tr}A^{}B`$ on operators) $`𝒜_C^{}`$ of the restriction $`𝒜_C`$ of $`𝒜`$ to $`C`$, which is given by $`𝒜_C^{}\{P_CA_i^{}\}=\{\sqrt{p_i}W_i^{}\}`$. The $`\sqrt{p_i}`$ need to be removed to ensure that the reversal operation is trace preserving. The general definition of $`_{𝒜,\rho }`$ is also based on the adjoint, suitably corrected to ensure that it is trace preserving (and continuous in the density operator):

$$_{𝒜,\rho }\{\rho ^{1/2}A_i^{}𝒜(\rho )^{1/2}\}.$$
(6)
This agrees with the reversal operation for codes given earlier, using the uniform input state $`\rho =P_C/\mathrm{tr}P_C`$.

The notation $`_{𝒜,\rho }`$ is justified by:

Lemma 1. The definition of the reversal operation $`_{𝒜,\rho }`$ is independent of the decomposition $`\{A_i\}`$ of $`𝒜`$.

Proof. Let $`𝒜\{B_i\}`$ be another decomposition. By adding null operators to one of the two decompositions, we can ensure that both have the same number of operators. Note that adding null operators to $`\{A_i\}`$ does not change the action of $`_{𝒜,\rho }`$. Then there exist $`u_{ij}`$ such that $`B_i=_ju_{ij}A_j`$, where the matrix $`u`$ defined by $`u_{ij}`$ is unitary. The decomposition of $`_{𝒜,\rho }`$ given in (6) transforms via the coefficients of $`u^{}`$ into a decomposition given in terms of the $`B_i^{}`$. As $`u^{}`$ is also unitary, the result is another decomposition of the same operation.

The operation $`_{𝒜,\rho }`$ is near-optimal in the sense given by the following theorem.

Theorem 2. Let $`E=\{p_i,\rho _i\}`$ be an ensemble of commuting density matrices, and let $`\rho :=_ip_i\rho _i`$. Then for any trace-preserving completely positive map $``$, $`\overline{F}_e(E,_{𝒜,\rho }𝒜)\overline{F}_e(E,𝒜)^2`$.

As a corollary, if $`\overline{F}_e(E,𝒜)=1\eta `$, then $`\overline{F}_e(E,_{𝒜,\rho }𝒜)(1\eta )^212\eta `$. That is, $`_{𝒜,\rho }`$’s error is never greater than twice that of the best reversal operation.

Proof. Without loss of generality, assume that $`\{R_i\}`$’s domain is the algebra of operators on $`\mathrm{supp}(𝒜(\rho ))`$ and its range is $`\mathrm{supp}(\rho )`$. Allowing more general reversal operations cannot increase entanglement fidelity. Then there exist operators $`B_i`$ such that

$`R_i=\rho ^{1/2}B_i^{}𝒜(\rho )^{1/2},`$ (7)
namely those defined by $`B_i^{}:=\rho ^{1/2}R_i𝒜(\rho )^{1/2}.`$ (Generalized inverses are to be understood here.) Let $`\{B_i\}`$. We have

$`\overline{F}_e(E,𝒜)={\displaystyle \underset{l}{}}p_l{\displaystyle \underset{ij}{}}|\mathrm{tr}\rho ^{1/2}B_i^{}𝒜(\rho )^{1/2}A_j\rho _l|^2.`$ (8)
Define $`X_{ij}^l:=\mathrm{tr}\rho ^{1/2}B_i^{}𝒜(\rho )^{1/2}A_j^{}\rho _l`$. By proper ($`l`$-dependent) choice of operator decompositions $`\{B_i^l\}`$ and $`𝒜\{A_i^l\}`$ (corresponding to singular value decompositions—cf. , §7.3—of the matrices $`X^l`$), we may obtain the same expression, but with the inner sum having just one index. Then applying the cyclicity of the trace, the fact that $`[\rho ,\rho _l]=0`$, and defining $`X_{li}:=p_l^{1/4}𝒜(\rho )^{1/4}A_i^l\rho ^{1/4}\rho _l^{1/2}`$, $`Y_{li}:=p_l^{1/4}𝒜(\rho )^{1/4}B_i^l\rho ^{1/4}\rho _l^{1/2}`$, gives:

$`\overline{F}_e(E,𝒜)={\displaystyle \underset{l}{}}p_l{\displaystyle \underset{i}{}}|\mathrm{tr}\rho ^{1/2}B_i^l𝒜(\rho )^{1/2}A_i^l\rho _l|^2`$ (9)
$`={\displaystyle \underset{il}{}}|\mathrm{tr}Y_{li}^{}X_{li}|^2{\displaystyle \underset{il}{}}\mathrm{tr}X_{li}^{}X_{li}\mathrm{tr}Y_{li}^{}Y_{li}`$ (10)
$`({\displaystyle \underset{il}{}}|\mathrm{tr}X_{li}^{}X_{li}|^2{\displaystyle \underset{i^{}l^{}}{}}|\mathrm{tr}Y_{l^{}i^{}}^{}Y_{l^{}i^{}}|^2)^{1/2}`$ (11)
$`({\displaystyle \underset{il}{}}|\mathrm{tr}X_{li}^{}X_{li}|^2)^{1/2}({\displaystyle \underset{ijl}{}}|\mathrm{tr}X_{li}^{}X_{lj}|^2)^{1/2}`$ (12)
$`=({\displaystyle \underset{l}{}}p_l{\displaystyle \underset{ij}{}}|\mathrm{tr}\rho ^{1/2}A_i^l𝒜(\rho )^{1/2}A_j^l\rho _l|^2)^{1/2}`$ (13)
$`=\overline{F}_e(E,_{𝒜,\rho }𝒜)^{1/2}.`$ (14)
Here the first two inequalities are Schwarz inequalities, the third uses the fact that

$`{\displaystyle \underset{i}{}}|\mathrm{tr}\rho ^{1/2}B_i^{}𝒜(\rho )^{1/2}B_i\rho _l|^2F_e(\rho ,)1,`$ (15)
the fourth just adds positive terms inside the square root. The last identity depends on Lemma Reversing quantum dynamics with near-optimal quantum and classical fidelity. Since $``$ is not necessarily trace-preserving, (15) is not immediate, but from (8) and the trace-preserving condition on $``$,

$`{\displaystyle \underset{i}{}}R_i^{}R_i={\displaystyle \underset{i}{}}𝒜(\rho )^{1/2}B_i\rho B_i^{}𝒜(\rho )^{1/2}=I.`$ (16)
It follows that $`(\rho )=𝒜(\rho )`$, a normalized density operator. Let $`|\psi _0^{RQ}`$ be a purification of $`\rho `$. Then the states $`(^R^Q)|\psi _0^{RQ}\psi _0^{RQ}|`$ and $`(^R^Q^Q)|\psi _0^{RQ}\psi _0^{RQ}|`$ are also normalized density matrices, whence $`F_e(\rho ,)=\mathrm{tr}P_0(^R^Q^Q)|\psi _0^{RQ}\psi _0^{RQ}|1.`$

Important special cases of Theorem Reversing quantum dynamics with near-optimal quantum and classical fidelity are noted in:

Corollary 3. For any trace-preserving completely positive $``$, $`F_{cl}(\rho ,𝒜)\sqrt{F_{cl}(\rho ,_{𝒜,\rho }𝒜)}`$ and $`F_e(\rho ,𝒜)\sqrt{F_e(\rho ,_{𝒜,\rho }𝒜)}.`$

When the members of the input ensemble $`\rho _i`$ do not commute, we do not know whether $`_{𝒜,\rho }`$, for $`\rho :=_ip_i\rho _i`$, is still near-optimal.

Relationship to the “pretty good measurement”. The above analysis of the fidelity of reversal makes it clear that $`_{𝒜,\rho }`$ provides a method for distinguishing, with close to optimal average error, density matrices from the ensemble $`\{p_j,\widehat{\rho }_j\}`$, where $`\widehat{\rho }_j:=𝒜(|jj|)`$, and $`\rho =_jp_j|jj|`$. This provides a near-optimal method for distinguishing density matrices in an arbitrary ensemble, for any ensemble $`\{p_j,\widehat{\rho }_j\}`$ may be constructed by an operation

$`𝒜\{\sqrt{\lambda _{ij}}|v_{ij}j|\},`$ (17)
where $`\widehat{\rho }_j=_i\lambda _{ij}|v_{ij}v_{ij}|`$ are the spectral decompositions of the density matrices to be distinguished. The operation $`𝒜`$ may be thought of as measuring in the orthogonal basis $`|j`$, and then producing the corresponding $`\widehat{\rho }_j`$, for example by randomly applying, with probabilities $`\lambda _{ij}`$, unitary rotations taking $`|j`$ into $`|v_{ij}`$. With $`𝒜`$ as defined above,

$`_{𝒜,\rho }\{R_{ij}\}=\{\sqrt{p_j}\sqrt{\lambda _{ij}}|jv_{ij}|\rho _{out}^{1/2}\}.`$ (18)
The “pretty good measurement” (PGM) was introduced by Holevo  (the term “pretty good measurement” is from ) for the case of linearly independent pure states, in which case the PGM is a measurement of orthogonal projectors, and as Holevo showed, the optimal such measurement. For an ensemble of unnormalized density matrices $`\rho _j:=p_j\widehat{\rho }_j`$, where $`\rho _{out}:=_j\rho _j`$ a normalized density operator, the PGM is defined by the set of operators consisting of the

$`X_j:=\rho _{out}^{1/2}\rho _j\rho _{out}^{1/2}.`$ (19)
For pure $`\rho _j|jj|`$, these are just the operators corresponding to the “$`\rho `$-distorted” states $`\rho _{out}^{1/2}|j`$. Note that for a doubly indexed ensemble of unnormalized states $`\rho _{ij}`$, $`_iX_{ij}=X_j,`$ where the $`X_j`$ are the PGM for the $`\rho _j:=_i\rho _{ij}`$. The operation (18) may be viewed, via the given representation, as performing the PGM for the ensemble of unnormalized states $`\sqrt{p_j}\sqrt{\lambda _{ij}}|v_{ij}`$, and returning $`|j`$ when the measurement result $`ij`$ is obtained. Indeed, for that ensemble $`R_{ij}^{}R_{ij}=X_{ij},`$ and therefore $`_iR_{ij}^{}R_{ij}=X_j`$. Thus the operation may also be viewed as doing the PGM for the $`\rho _j`$, and returning $`|jj|`$ when the measurement result is $`j`$. However, a given ensemble $`\rho _j`$ may in general arise from orthogonal states $`|j`$ by actions of channels different from the “classicizing” one (17), which completely decoheres the orthogonal states $`|j`$ before producing $`\widehat{\rho }_j`$. For example, if the $`\widehat{\rho }_j`$ are orthogonal and pure they may be produced either by measurement in the basis $`|j`$ followed by an appropriate unitary operator $`U`$, or by applying $`U`$ without prior measurement. In the first case quantum coherence is completely destroyed, while in the second case it is perfectly preserved. When the channel producing the $`\widehat{\rho }_j`$ is not of the form (17), the reversal operation $`_{𝒜,\rho }`$ will be different from (18). Although (18) still gives near-optimal classical fidelity, it will not necessarily give good entanglement fidelity, since in some sense it decoheres the states $`\widehat{\rho }_j`$. $`_{𝒜,\rho }`$, however, will have near-optimal entanglement fidelity while retaining near-optimal classical fidelity. $`_{𝒜,\rho }`$ thus takes advantage of whatever coherence remains between the $`\widehat{\rho }_j`$; it avoids decohering the $`\widehat{\rho }_j`$ if the channel has not decohered them already.

A bound on the classical fidelity of reversal. To bound a fidelity of reversal it is sufficient to bound the fidelity for the near optimal reversal operation and apply Theorem Reversing quantum dynamics with near-optimal quantum and classical fidelity. Here we have a look at such bounds for classical fidelities of reversal for $`𝒜`$ of the form (17). In this case, the classical fidelities are probabilities of success for measurements that attempt to infer which of the $`|jj|`$ of the input state $`\rho =_jp_j|jj|`$ was actually transmitted. The expression for the PGM gives the following bound on the optimal probability of success $`F_{cl}`$ (with the definitions of the previous section):

$`F_{cl}^2`$ $``$ $`F_{cl}(\rho ,_{𝒜,\rho }𝒜)`$ (20)
$`=`$ $`{\displaystyle \underset{j}{}}\mathrm{tr}(\rho _{out}^{1/2}\rho _j\rho _{out}^{1/2}\rho _j)`$ (21)
$`=`$ $`1{\displaystyle \underset{i,j:ij}{}}\mathrm{tr}(\rho _{out}^{1/2}\rho _i\rho _{out}^{1/2}\rho _j),`$ (22)
where we used the identity $`_{i,j}\mathrm{tr}(\rho _{out}^{1/2}\rho _i\rho _{out}^{1/2}\rho _j)=1`$. Thus the probability of error $`E_{cl}`$ is bounded by $`2_{i,j:ij}\mathrm{tr}(\rho _{out}^{1/2}\rho _i\rho _{out}^{1/2}\rho _j)`$, which is a multiple of the sum of the Hilbert-Schmidt inner products of the different $`\rho _{out}^{1/4}\rho _j\rho _{out}^{1/4}`$. When $`\rho _{out}`$ is uniform (proportional to a projection), this sum can be easy to estimate. An often used measure of overlap between density matrices is the Bures-Uhlmann fidelity . This measure depends only on the pair of density matrices, not on an overall average, and is defined by $`F_{BU}(\sigma _1,\sigma _2):=\mathrm{tr}\sqrt{\sigma _1^{1/2}\sigma _2\sigma _1^{1/2}}`$. The expression for the optimal reversal given in (18) can be used to derive a bound on the probability of error in terms of the Bures-Uhlmann fidelities.

Theorem 4.

$`F_{cl}^2`$ $``$ $`1{\displaystyle \underset{i,j:ij}{}}\sqrt{p_ip_j}F_{BU}(\widehat{\rho }_i,\widehat{\rho }_j).`$ (23)
Proof. Let $`A_j`$ be the matrix whose $`i`$’th column is $`\sqrt{p_j}\sqrt{\lambda _{ij}}|v_{ij}`$, and $`A`$ the matrix obtained by placing the $`A_j`$ in a row. Then $`AA^{}=\rho _{out}`$. Let $`R_j`$ be the matrix whose $`i`$’th row is $`\sqrt{p_j}\sqrt{\lambda _{ij}}v_{ij}|\rho _{out}^{1/2}`$ and $`R`$ the matrix obtained by placing the $`R_j`$ in a column. $`R`$ is simply an explicit matrix form of $`_{𝒜,\rho }`$. Since $`R=A^{}(AA^{})^{1/2}`$, $`R`$ is a matrix with the property that $`RA`$ is positive semi-definite. (In fact, this gives an alternative approach to defining $`_{𝒜,\rho }`$). The matrix $`RA`$ has a natural block structure that mirrors that used to define $`R`$ and $`A`$. It is readily verified that $`F_{cl}`$ for $`_{𝒜,\rho }`$ is given by the sum of the squared Frobenius norms $`|(RA)_{jj}|_2^2:=\mathrm{tr}(RA)_{jj}^{}(RA)_{jj}`$ of the diagonal blocks. Since $`|RA|_2^2`$ is one, it suffices to estimate the sum of the squared Frobenius norms of the off-diagonal blocks to bound the optimal $`F_{cl}`$. To do so, observe that $`(RA)^2=A^{}A`$. The block at block position $`l,k`$ in $`B:=A^{}A`$ is given by $`B_{lk}=A_{l}^{}{}_{}{}^{}A_k`$. Since $`A_lA_{l}^{}{}_{}{}^{}=\rho _l`$,

$`B_{lk}^{}{}_{}{}^{}B_{lk}`$ $`=`$ $`A_{k}^{}{}_{}{}^{}\rho _lA_k`$ (25)
$`=`$ $`U\rho _k^{1/2}\rho _l\rho _k^{1/2}U^{}`$ (26)
(by polar decomposition of $`A_k`$) for some unitary operator $`U`$. Consequently, the $`L_1`$-norm of $`B_{lk}`$, defined by $`|B_{lk}|_1:=\mathrm{tr}\sqrt{B_{lk}^{}{}_{}{}^{}B_{lk}}`$ is given by $`\sqrt{p_lp_k}F_{BU}(\widehat{\rho }_l,\widehat{\rho }_k)`$. It therefore suffices to relate the Frobenius norms of the off-diagonal blocks of a positive semi-definite matrix to the $`L_1`$ norms of the off-diagonal blocks of its square.

Lemma 5. Let $`M=\left(\begin{array}{cc}a& b^{}\\ b& c\end{array}\right)`$ be positive semi-definite, with $`a,b,c`$ matrices. Write $`M^{1/2}=\left(\begin{array}{cc}x& y^{}\\ y& z\end{array}\right)`$ with the same block structure. Then $`|y|_2^2|b|_1`$.

Proof. Without loss of generality, assume that $`y`$ is non-negative diagonal. Otherwise, with a block-diagonal unitary $`U=\left(\begin{array}{cc}u& 0\\ 0& v\end{array}\right)`$ with $`u`$ and $`v`$ chosen to implement the singular value decomposition of $`y`$, we may transform $`M`$ and $`M^{1/2}`$ so that $`y`$ is a diagonal matrix with non-negative diagonal entries (for rectangular $`y`$, the upper or left-hand square portion is diagonalized). This does not affect the norms, since $`U`$ transforms blocks independently and the $`L_1`$ and Frobenius norms are both unitarily invariant. Let $`y_i`$ be the diagonal entries of $`y`$. Note that $`b=yx+zy`$ and $`|b|_1\mathrm{tr}b`$ (cf. , p. 432). Now $`\mathrm{tr}(yx+zy)=_iy_i(x_{ii}+z_{ii})`$. By the positivity of $`M^{1/2}`$, $`y_i^2x_{ii}z_{ii}`$, so $`y_i`$ is less than at least one of $`x_{ii},z_{ii}`$. Thus $`|y|_2^2=_iy_i^2\mathrm{tr}b|b|_1`$, as desired.

To apply Lemma Reversing quantum dynamics with near-optimal quantum and classical fidelity, consider first the block decomposition of $`RA`$ and $`B`$ determined by $`B_{11}`$. The squared Frobenius norm of the first block row and column excluding $`(RA)_{11}`$ is bounded by the sum of the $`L_1`$ norms of the corresponding block row and column in $`B_{11}`$. By subadditivity of the norm, this is at most $`_{i>1}(|B_{1i}|_1+|B_{i1}|)`$. After a suitable permutation, the same argument applies to the the row and column determined by $`B_{ii}`$, for each $`i`$. The proof of the theorem then follows by summing over the resulting inequalities and noting that each off-diagonal block occurs twice on both sides.

Applications. Due to its near optimality, the reversal operation $`_{𝒜,\rho }`$ can be used in any situation where classical or quantum information has been corrupted by noise with known behavior. $`_{𝒜,\rho }`$ has a simple definition, but whether it or a good approximation can be implemented efficiently depends on the details of the situation. Whether or not it can be efficiently implemented, because its error is at most twice the optimum, it can be used as a theoretical tool to obtain upper bounds on the achievable fidelities in a given situation. The upper bounds can then be compared to the fidelity achieved by simpler algorithms. An example of this occurs in the use of stabilizer codes for quantum error-correction. When the noise model is independent and depolarizing, classical coding theory immediately suggests a combinatorially straightforward error-correction algorithm based on maximum likelihood error syndrome decoding. Comparing this method to $`_{𝒜,\rho }`$ suggests itself as a fruitful path of investigation with applications to asymptotic bounds in quantum coding theory .

Another application is to query complexity for quantum oracles. Here we are given a quantum black box implementing an unknown quantum operation from some set. A simple method for attempting to determine which operation we are given is to apply it to copies of some input state and attempt to distinguish the output state. A bound on the probability of success can then be obtained by using bounds such as the one of Theorem Reversing quantum dynamics with near-optimal quantum and classical fidelity. This was how the fact that the hidden subgroup problem has low query complexity was first realized .

Acknowledgments. We thank the following for support: The ONR (N00014-93-1-0116, H.B.), the NSF (PHY-9722614, H.B.), the ISI Foundation (Turin, Italy, H.B.), Elsag-Bailey (H.B.), the ITP at UC Santa Barbara (NSF PHY94-07194, H.B. and E.K.), the NSA (E.K.) and the DOE (W-7405-ENG-36, E.K.).


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# References

On quantum evolution as a parallel transport

G. Sardanashvily111Electronic mail: sard@grav.phys.msu.su; sard@campus.unicam.it

Department of Theoretical Physics, Moscow State University, 117234 Moscow, Russia

Abstract. Time-dependent quantum evolution is described by an algebraic connection on a $`C^{\mathrm{}}(𝐑)`$-module of sections of a $`C^{}`$-algebra (or Hilbert) fibre bundle.

In classical time-dependent mechanics, solutions of the Hamilton equations can be seen as integral sections of a Hamiltonian connection, i.e., evolution in classical Hamiltonian mechanics is described as a parallel transport along time . Following , we will treat evolution of a quantum time-dependent system as a parallel transport .

It should be emphasized that, in quantum mechanics, a time plays the role of a classical parameter. Indeed, all relations between operators in quantum mechanics are simultaneous, while a computation of a mean value of an operator in a quantum state does not imply an integration over a time. It follows that, at each moment, we have a quantum system, but these quantum systems are different at different instants. Although they may be isomorphic to each other.

Recall that, in the framework of algebraic quantum theory, a quantum system is characterized by a $`C^{}`$-algebra $`A`$ and a positive (hence, continuous) form $`\varphi `$ on $`A`$ which defines the representation $`\pi _\varphi `$ of $`A`$ in a Hilbert space $`E_\varphi `$ with a cyclic vector $`\xi _\varphi `$ such that

$`\varphi (a)=\pi _\varphi (a)\xi _\varphi |\xi _\varphi ,aA,`$
(see, e.g., ). One says that $`\varphi (a)`$ is a mean value of the operator $`a`$ in the state $`\xi _\varphi `$.

Therefore, to describe quantum evolution, one should assign a $`C^{}`$-algebra $`A_t`$ to each point $`t𝐑`$, and treat $`A_t`$ as a quantum system at the instant $`t`$. Thus, we have a family of instantaneous $`C^{}`$-algebras $`A_t`$, parametrised by the time axis $`𝐑`$. Let us suppose that all $`C^{}`$-algebras $`A_t`$ are isomorphic to each other and to some unital $`C^{}`$-algebra $`A`$. Moreover, let they make up a locally trivial smooth Banach fibre bundle $`P𝐑`$ with the typical fibre $`A`$, whose transition functions are automorphisms of the $`C^{}`$-algebra $`A`$. Smooth sections $`\alpha `$ of the $`C^{}`$-algebra bundle $`P𝐑`$ constitute an involutive algebra with respect to the fibrewise operations. This is also a module $`P(𝐑)`$ over the ring $`C^{\mathrm{}}(𝐑)`$ of real smooth functions on $`𝐑`$.

In quantum theory, one usually follows the notion of an algebraic connection on modules and sheaves . According to this notion, a connection $``$ on the $`C^{\mathrm{}}(𝐑)`$-algebra $`P(𝐑)`$ assigns to the standard vector field $`_t`$ on $`𝐑`$ a derivation of this algebra

$$_t\mathrm{Der}(P(𝐑))$$
(1)
which obeys the Leibniz rule

$`_t(f\alpha )=_tf\alpha +f_t\alpha ,\alpha P(𝐑),fC^{\mathrm{}}(𝐑).`$
The fibre bundle $`P𝐑`$ is obviously trivial, though it has no canonical trivialization in general. Given its trivialization $`P=𝐑\times A`$, the derivation $`_t`$ (1) reads

$$_t(\alpha )=[_t\delta (t)](\alpha ),$$
(2)
where $`\delta (t)`$ at each $`t𝐑`$ are derivations of the $`C^{}`$-algebra $`A`$, such that

$`\delta _t(ab)=\delta _t(a)b+a\delta _t(b),\delta _t(a^{})=\delta _t(a)^{}.`$
We say that a section $`\alpha (t)`$ of the fibre bundle $`P𝐑`$ is an integral section of the connection (2) if

$$_t(\alpha )=[_t\delta (t)](\alpha )=0.$$
(3)
One can think of the equation (3) as being the Heisenberg equation describing quantum evolution. An integral section $`\alpha (t)`$ of the connection $``$ is a solution of this equation. We also say that $`\alpha (t)`$ is a geodesic curve in $`A`$.

In particular, let the derivations $`\delta (t)=\delta `$ be the same for all $`t𝐑`$. If $`\delta `$ is a generator of a 1-parameter group $`g_r`$ of automorphisms of the algebra $`A`$, then for any $`aA`$, the curve

$$\alpha (t)=g_t(a),t𝐑,$$
(4)
in $`A`$ is a solution of the Heisenberg equation (3).

There are certain conditions in order that a derivation $`\delta `$ of a unital $`C^{}`$-algebra to define a 1-parameter group of its automorphisms .

Remark 1: Let $`V`$ be a Banach space. An operator $`a`$ in $`V`$ is said to be bounded if there is $`\lambda 𝐑`$ such that

$`av\lambda v,vV.`$
The algebra $`B(V)`$ of bounded operators in a Banach space $`V`$ is a Banach algebra with respect to the norm

$`a=\underset{v=1}{sup}av.`$
It is provided with the corresponding norm topology, called the norm operator topology. Another topology in $`B(V)`$, referred to in the sequel, is the strong operator topology. It is given by the following family of open neighbourhoods of $`0B(V)`$:

$`U_v^\epsilon =\{aB(V):av<\epsilon \},vV,\epsilon >0.`$
One also introduces weak, ultra-strong and ultra-weak topologies in $`B(V)`$ . Note that the $`s`$-topology in  is the ultra-strong topology in the terminology of . The algebra $`B(V)`$ is a topological algebra only with respect to the norm operator topology because the morphism

$`B(V)\times B(V)(a,b)abB(V)`$
is continuous only in this topology. The norm operator topology is finer than the other above mentioned operator topologies.

Proposition 1: If $`\delta `$ is a bounded derivation of a $`C^{}`$-algebra $`A`$, then it is a generator of a 1-parameter group

$`g_r=\mathrm{exp}[r\delta ],r𝐑,`$
of automorphisms of $`A`$, and vice versa. This group is continuous in a norm topology in $`\mathrm{Aut}(A)`$. Furthermore, for any representation $`\pi `$ of $`A`$ in a Hilbert space $`E_\pi `$, there exists a self-adjoint bounded operator $``$ in $`E_\pi `$ such that

$$\pi (\delta (a))=i[,\pi (a)],\pi (g_r(a))=e^{ir}\pi (a)e^{ir},aA,r𝐑.$$
(5)
Note that, if the domain of definition $`D(\delta )`$ of a derivation $`\delta `$ coincides with $`A`$, this derivation is bounded. It follows that, by definition, the derivations $`\delta _t`$, $`t𝐑`$, in the connection $`_t`$ (2) are bounded. It follows that, if a quantum system is conservative, i.e., $`\delta _t=\delta `$ are the same for all $`t𝐑`$, the Heisenberg equation (3) has a solution (4) through any point of $`𝐑\times A`$ in accordance with Proposition 1. Proposition 1 also states that the description of evolution of a quantum conservative system in terms of the Heisenberg equation and that based on the Shrödinger equation are equivalent.

However, non-trivial bounded derivations of a $`C^{}`$-algebra do not necessarily exist. Moreover, if a curve $`g_r`$ is continuous in $`\mathrm{Aut}(A)`$ with respect to the norm operator topology, it implies that the curve $`g_r(a)`$ for any $`aA`$ is continuous in the $`C^{}`$-algebra $`A`$, but the converse is not true. At the same time, a curve $`g_r`$ is continuous in $`\mathrm{Aut}(A)`$ with respect to the strong operator topology in $`\mathrm{Aut}(A)`$ if and only if the curve $`g_r(a)`$ for any $`aA`$ is continuous in $`A`$.

By this reason, we are also interested in strong-continuous 1-parameter groups of automorphisms of $`C^{}`$-algebras. We refer the reader to  for the sufficient conditions which a derivation $`\delta `$ should satisfy in order to be a generator of such a group. Note only that $`\delta `$ has a dense domain of definition $`D(\delta )`$ in $`A`$, and it is not bounded on $`D(\delta )`$. If $`\delta `$ is bounded on $`D(\delta )`$, then $`\delta `$ is extended uniquely to a bounded derivation of $`A`$. It follows that, for a strong-continuous 1-parameter group of automorphisms of $`A`$, the connection $`_t`$ (2) is not defined on the whole algebra $`P(𝐑)`$. In this case, we deal with a generalized connection which is given by operators of a parallel transport whose generators are not well-defined. It may also happen that a representation $`\pi `$ of the $`C^{}`$-algebra $`A`$ does not carry out the representation (5) of a strong-continuous 1-parameter group $`g_r`$ of automorphisms of $`A`$ by unitary operators. Therefore, quantum evolution given by strong-continuous 1-parameter groups of automorphisms need not be described by the Shrödinger equation in general.

Turn now to the time-dependent Heisenberg equation (3). We require that, for all $`t𝐑`$, the derivations $`\delta (t)`$ are generators of strong-continuous 1-parameter groups of automorphisms of a $`C^{}`$-algebra. Then the operator of a parallel transport in $`A`$ with respect to the connection $`_t`$ (2) over the segment $`[0,t]`$ can be given by the product integral (time-dependent exponent)

$$G_t=T\mathrm{exp}\left[\underset{0}{\overset{t}{}}\delta (t^{})dt^{}\right].$$
(6)
Hence, for any $`aA`$, we have a solution

$`\alpha (t)=G_t(a),t𝐑^+,`$
of the Heisenberg equation (3).

Let now all $`C^{}`$-algebras $`A_t`$ of instantaneous quantum systems be isomorphic to the von Neumann algebra $`B(E)`$ of bounded operators in some Hilbert space $`E`$. Then we come to quantum evolution phrased in terms of the Shrödinger equation. Let us consider a locally trivial fibre bundle $`\mathrm{\Pi }𝐑`$ with the typical fibre $`E`$ and smooth transition functions. Smooth sections of the fibre bundle $`\mathrm{\Pi }𝐑`$ constitute a module $`\mathrm{\Pi }(𝐑)`$ over the ring $`C^{\mathrm{}}(𝐑)`$ of real functions on $`𝐑`$. A connection $``$ on $`\mathrm{\Pi }(𝐑)`$ assigns to the standard vector field $`_t`$ on $`𝐑`$ a first order differential operator

$$_t\mathrm{Diff}_1^{}(\mathrm{\Pi }(𝐑),\mathrm{\Pi }(𝐑))$$
(7)
which obeys the Leibniz rule

$`_t(f\psi )=_tf\psi +f_t\psi ,\psi \mathrm{\Pi }(𝐑),fC^{\mathrm{}}(𝐑).`$
Let us choose a trivialization $`\mathrm{\Pi }=𝐑\times E`$. Then the operator $`_t`$ (7) reads

$$_t(\psi )=(_ti(t))\psi ,$$
(8)
where $`(t)`$ at all $`t𝐑`$ are bounded self-adjoint operators in $`E`$.

Note that every bounded self-adjoint operator $``$ in a Hilbert space $`E`$ defines the bounded derivation

$$\delta (a)=i[,a],aB(E),$$
(9)
of the algebra $`B(E)`$. Conversely, every bounded derivation of $`B(E)`$ is internal, i.e., takes the form (9) where $``$ is a self-adjoint element of $`B(E)`$. Therefore, the operators $`(t)`$ in the expression (8) are necessarily bounded and self-adjoint.

We say that a section $`\psi (t)`$ of the fibre bundle $`\mathrm{\Pi }𝐑`$ is an integral section of the connection $`_t`$ (8) if it satisfies the equation

$$_t(\psi )=(_ti(t))\psi =0.$$
(10)
One can think of this equation as being the Shrödinger equation for the Hamiltonian $`(t)`$.

In particular, let a quantum system be conservative, i.e., the Hamiltonian $`(t)=`$ in the Shrödinger equation is independent of time. Then, for any point $`yE`$, we obtain the solution

$`\psi (t)=e^{it}y,t𝐑,`$
of the conservative Shrödinger equation. If the Shrödinger equation (10) is not conservative, the operator of a parallel transport in $`E`$ with respect to the connection $`_t`$ (8) over the segment $`[0,t]`$ can be given by the time-ordered exponent

$$G_t=T\mathrm{exp}\left[i\underset{0}{\overset{t}{}}(t^{})dt^{}\right].$$
(11)
Then, for any $`yE`$, we obtain a solution

$$\psi (t)=G_ty,t𝐑^+,$$
(12)
of the Shrödinger equation (10).

Note that the operator $`G_t`$ (11) is an element of the group $`U(E)`$ of unitary operators in the Hilbert space $`E`$. This is a real infinite-dimensional Lie group with respect to the norm operator topology, whose Lie algebra is the real algebra of all anti-self-adjoint bounded operators $`i`$ in $`E`$ with respect to the bracket $`[i,i^{}]`$. The operator $`G_t`$ (11), by construction, obeys the equation

$$_tG_tiG_t=0.$$
(13)
This equation is invariant under right multiplications $`G_tG_tg`$, $`gU(E)`$. Therefore, $`G_t`$ can be seen as the operator of a parallel transport in the trivial principal bundle $`𝐑\times U(E)`$. Accordingly, the operator (6) can be regarded as the operator of a parallel transport in the trivial group bundle $`𝐑\times \mathrm{Aut}(A)`$, where the group $`\mathrm{Aut}(A)`$ acts on itself by the adjoint representation.

It should be emphasized that the 1-parameter group $`G_t`$ defined by the equation (13) is continuous with respect to the norm operator topology in $`U(E)`$. Turn to the case when the curve $`G_t`$ is continuous with respect to the strong operator topology in $`B(E)`$. Then the curves $`\psi (t)=G_ty`$, $`yE`$, are also continuous, but not necessarily differentiable in $`E`$. Accordingly, a Hamiltonian $`(t)`$ in the Shrödinger equation (10) is not bounded. Since the group $`U(E)`$ is not a topological group with respect to the strong operator topology, the product $`𝐑\times U(E)`$ is neither principal nor smooth bundle. Therefore, the conventional notion of a connection is not applied to this fibre bundle. At the same time, one can introduce a generalized connection defined in terms of parallel transport curves and operators, but not their generators .

Note that the description of quantum evolution as a parallel transport in a principal bundle can be extended to quantum systems depending on a set of classical time-dependent parameters in order to explain the Berry’s phase phenomenon .


text:
# Black string instabilities in anti-de Sitter space

## Acknowledgements

I would like to thank Peter Bowcock, Roberto Emparan, Paul Mansfield and Simon Ross for useful conversations and comments on the manuscript. This work was supported by the Royal Society.


text:
# Fluctuation interaction of particles in a fluid

## I INTRODUCTION

The interaction of colloidal particles is a matter of challenge and controversy despite of a long history of the problem . An attraction of micron size particles separated by a distance of the micron scale has been established experimentally . An existence of the observable attraction at such big distance sets a real puzzle. Colloidal particles accept in a fluid a surface charge screened by counterions at Debye’s length and an important question is that can those particles with like charges attract each other due to solely electrostatic mean-field interaction. This type of attraction was predicted in Ref. . The results of Ref.  are not applicable to dielectric particles but only to those containing inside the electrolyte identical to outside one. The correct calculation of the interaction of that kind shows only repulsion in contrast to Ref. . The electrostatic attraction between like-charge particles based on the mean-field approach was also predicted in Ref. , but that conclusion was incorrect, as shown in the work . An attraction of like charged particles due to a mean-field mechanism seems to be extremely unlikely and the work  provides strong arguments in support of this statement. The conventional van der Waals attraction, mediated by the high-frequency (visible light) electromagnetic fluctuations, is very small at the micron distance consisting less than $`10^2T`$ at room temperature  (see also Ref. ). Calculations of the effect of fluctuations of counterions  is actually an account of some sort of the van der Waals interaction mediated by low frequency (generic with the plasma frequency of the electrolyte) electromagnetic fluctuations. It is remarkably, the attraction found in the above works is sufficiently short range (compared with the micron length) and it is much bigger than temperature what enables to compete with the Coulomb repulsion on such short distance. This contrasts to the experimental situation , where the attraction appears on micron distance when the Coulomb repulsion becomes of the order of temperature. As one can conclude, neither an electrostatic mean-field interaction nor the van der Waals-type attraction, mediated by high-frequency  and low-frequency  electromagnetic fluctuations, can explain the observed attraction  of two colloidal particles separated by the micron scale distance.

The first goal of this work is to calculate exactly the interaction of two parallel infinite planes mediated by hydrodynamic fluctuations and to draw a conclusion about the analogous interaction of two particles. This type of fluctuation forces was discussed firstly by Dzyaloshinskii, Lifshitz, and Pitaevskii . It turns out, the interaction mediated by hydrodynamic fluctuations is attractive and not small at the micron distance and is relevant for explanation of the observed attraction between colloidal particles . The second goal of this work is to propose a new type of interaction of particles mediated by thermal fluctuations of linear and angular velocities (body variables) of particles in a hydrodynamic medium. This interaction is repulsive in contrast to one mediated solely by fluid fluctuations and in combination with it can explain the experimentally observed interaction of colloidal particles.

## II HOW TO ACCOUNT THE HYDRODYNAMIC VAN DE WAALS INTERACTION

Suppose two bodies are placed inside a hydrodynamic medium, they are totally fixed in space, and serves only as obstacles for a fluid motion due to stick boundary conditions at their surfaces. There is no any macroscopic motion in the system and the only motion is caused by thermal fluctuations of the fluid velocity $`\stackrel{}{v}(\stackrel{}{r},t)`$. In this case the free energy of thermal fluctuations of the fluid $`F(R)`$ depends on the distance $`R`$ between bodies. The function

$$U_{vdW}(R)=F(R)F(\mathrm{})$$
(1)
is an interaction mediated by fluid fluctuations. Analogously to conventional van der Waals interaction mediated by electromagnetic fluctuations, the potential (1) can be called the hydrodynamic van der Waals interaction. To find the free energy of thermal fluctuations of the fluid one can start with the linearized Navier-Stokes equation

$$\rho \frac{\stackrel{}{v}}{t}=p+\eta ^2\stackrel{}{v}+\left(\zeta +\frac{\eta }{3}\right)\stackrel{}{v}$$
(2)
The solution of Eq. 2 can be written in the form

$$\stackrel{}{v}=\mathrm{curl}\stackrel{}{a}+\varphi $$
(3)
where the vector $`\stackrel{}{a}`$ satisfies the equation

$$\rho \frac{\stackrel{}{a}}{t}=\eta ^2\stackrel{}{a}$$
(4)
The scalar $`\varphi `$ is determined by the equation

$$\rho \frac{^2\varphi }{t}=c^2^2\rho +\left(\zeta +\frac{4\eta }{3}\right)^2(^2\varphi )$$
(5)
In Eq. 5 the schematic expression of $`p`$ through the sound velocity $`c=\sqrt{p/\rho }`$ is used. The density obeys the continuity equation $`\rho /t=\rho ^2\varphi `$ what, together with Eq. 5, provides the linear equation for $`^2\varphi `$. Eq. 4 sets the typical frequency of fluctuations $`\eta k^2/\rho `$, where $`k`$ is a wave vector. At this frequency the term $`c^2^2\rho ^2\varphi `$ in Eq. 5 dominates for sufficiently small wave vectors $`k<1/R_0`$, where

$$R_0=\frac{\eta }{\rho c}$$
(6)
is some characteristic distance. The domination of that term requires the condition

$$^2\varphi =0$$
(7)
From the physical point of view it means that on distances bigger than $`R_0`$ the fluid fluctuations correspond to an incompressible medium and fluctuations of the longitudinal velocity can be neglected. The vector $`\stackrel{}{a}`$ can be expanded by means of eigenfunctions $`\stackrel{}{\psi }_i(\stackrel{}{r})`$

$$\stackrel{}{a}=\underset{i}{}\frac{s_i}{t}\stackrel{}{\psi }_i(\stackrel{}{r})$$
(8)
of the boundary problem formulated in the following way

$$^2\stackrel{}{a}=\mu \stackrel{}{a},(\mathrm{curl}\stackrel{}{a}+\varphi )_B=0$$
(9)
where $`B`$ denotes the total boundary of all participating bodies and $`\varphi `$ satisfies Eq. 7. Eq. 4 now becomes of the form

$$\rho \frac{^2s_i}{t^2}+\eta \mu _i\frac{s_i}{t}=0$$
(10)
Here $`s_i`$ are some independent displacements of the fluid chosen according to the above diagonalization procedure. Now one should write down the free energy associated with the set (10) of independent harmonic oscillators, what is done in the next Section.

## III FREE ENERGY OF THE DAMPED OSCILLATOR

Let a harmonic oscillator obeys the classic dynamic equation

$$\frac{^2s}{t^2}+\gamma \frac{s}{t}+\mathrm{\Omega }^2s=0$$
(11)
Due to thermal and quantum oscillations the free energy of this oscillator is not zero. In the under-damped limit $`\gamma =0`$ the expression of the free energy $`T\mathrm{ln}\left(2\mathrm{sinh}(\mathrm{}\mathrm{\Omega }/2T)\right)`$ is well known. For non-zero $`\gamma `$ a calculation of the free energy constitutes a typical problem of the field called dissipative quantum mechanics. The initial ideas of this field, steamed to Feynman , have been essentially developed by Caldeira and Leggett  and other researchers, see the book  and references therein. One of the way to calculate the free energy associated with the damped harmonic oscillator (11) is to consider a harmonic elastic string attached to the free particle in the potential $`m\mathrm{\Omega }^2s^2/2`$. In the classic limit this provides the equation of motion (11) with the finite $`\gamma `$ due to a radiation friction. Then the total harmonic system “particle and string” can be diagonalized to determined eigenfrequencies $`\omega _i`$ which differ from eigenfrequencies $`\omega _i^0`$ of the string without a particle. The free energy of the dissipative particle is determined as

$$F=T\underset{i}{}\mathrm{ln}\left(2\mathrm{sinh}\frac{\mathrm{}\omega _i}{2T}\right)T\underset{i}{}\mathrm{ln}\left(2\mathrm{sinh}\frac{\mathrm{}\omega _i^0}{2T}\right)$$
(12)
As a result, the free energy of the dissipative oscillator (11) in the classic limit of high temperature can be expressed in the form

$$F=_0^{\mathrm{}}\frac{d\omega }{2\pi }\frac{2T}{\omega }\mathrm{ln}\left(\frac{\mathrm{}\omega }{T}\right)\mathrm{Im}\frac{\mathrm{\Omega }^2+\omega ^2}{\mathrm{\Omega }^2\omega ^2i\gamma \omega }$$
(13)
The result (13) can be clarified in the following way. The mean squared displacement of the oscillator (11), according to the fluctuation-dissipation theorem, has the form

$$<s^2>=_{\mathrm{}}^{\mathrm{}}\frac{d\omega }{2\pi }<s^2>_\omega $$
(14)
where

$$<s^2>_\omega =\frac{i\mathrm{}}{m}\frac{1}{\omega ^2\mathrm{\Omega }^2+i\gamma \omega }\mathrm{coth}\frac{\mathrm{}\omega }{2T}$$
(15)
The internal energy $`U`$ is a sum of kinetic and potential energies

$$U=_{\mathrm{}}^{\mathrm{}}\frac{d\omega }{2\pi }\left(\frac{m\omega ^2}{2}+\frac{m\mathrm{\Omega }^2}{2}\right)<s^2>_\omega $$
(16)
Eq. 16 follows also from the exact theory. The free energy $`F=UTS`$, where the entropy is $`S=F/T`$, can be found solving the differential equation what results in the expression (13). In our over-damped case (10) one should put $`\mathrm{\Omega }=0`$ and in the limit of high temperature $`\mathrm{}\gamma T`$ the free energy (13) is reduced to

$$F=\frac{T}{2}\mathrm{ln}\frac{\mathrm{}\gamma }{T}$$
(17)
When the viscous drag coefficient $`\gamma `$ tends to zero, the entropy of a free motion goes to infinity and the free energy decreases with the reduction of $`\gamma `$, according to Eq. 17. As follows from Eqs. 11 and 10, the analogue of $`\gamma `$ in Eq. 17 is $`\eta \mu _i/\rho `$ and the free energy of fluid fluctuations is the sum of free energies of independent oscillators

$$F=\frac{T}{2}\underset{i}{}\mathrm{ln}\left(\frac{\mathrm{}\eta }{T\rho }\mu _i\right)$$
(18)
For fixed bodies the total number of fluid modes is not a fluctuating variable. The eigenvalues $`\mu _i`$ depend on a distance between bodies giving rise to an $`R`$-dependence of $`F`$, what determines the hydrodynamic van der Waals interaction according to Eq. 1.

## IV EIGENVALUES FOR THE PLANE GEOMETRY

Below we find the van der Waals interaction energy for two infinite plates immersed into a fluid, parallel to $`\{x,y\}`$-plane and separated by the distance $`R`$. The $`z`$-axis is cut by planes at points $`z=\pm R/2`$. The solution of Eq. 9 with the definition $`k_z=\sqrt{\mu k^2}`$ has the form

$$\stackrel{}{a}(\stackrel{}{r},z)=\frac{d^2k}{(2\pi )^2}\left(\stackrel{}{A}_k\mathrm{cos}zk_z+\stackrel{}{B}_k\mathrm{sin}zk_z\right)\mathrm{exp}(i\stackrel{}{k}\stackrel{}{r})$$
(19)
where $`\stackrel{}{r}=\{x,y\}`$. The solution of Eq. 7 can be presented as

$$\varphi (\stackrel{}{r},z)=\frac{d^2k}{(2\pi )^2}\left(\alpha _k\mathrm{cosh}kz+\beta _k\mathrm{sinh}kz\right)\mathrm{exp}(i\stackrel{}{k}\stackrel{}{r})$$
(20)
The boundary condition (9) at $`z=\pm R/2`$ results in six equations for six independent variables $`\alpha ,\beta ,A_z,B_z,(k_yA_xk_xA_y)`$, and $`(k_yB_xk_xB_y)`$. There are two sets of eigenvalues determined by the following relations

$$k_z\mathrm{tanh}\frac{kR}{2}k\mathrm{tan}\frac{Rk_z}{2}=0,k_z\mathrm{tan}\frac{Rk_z}{2}+k\mathrm{tanh}\frac{kR}{2}=0$$
(21)
The solution of Eq. 21 can be written in the form

$$k_{1z}=q_{1n}+\frac{2}{R}\alpha _{1n},k_{2z}=q_{2n}+\frac{2}{R}\alpha _{2n}$$
(22)
where $`q_{1n}=(1+2n)\pi /R`$ and $`q_{2n}=2n\pi /R`$ with $`n=1,2,3,\mathrm{}`$

## V FREE ENERGY OF THE FLUID BETWEEN TWO PLANES

The eigenvalue $`\mu =k^2+k_z^2`$ should be inserted into Eq. 18. If the surface area of each plane is $`S_0`$, the total free energy (18) can be expressed through the energy density per unit area of each plane $`u_{vdW}=F/S_0`$, which is given by the following relations

$$u_{vdW}=W_1+W_2+W_3,W_{1,2,3}=\frac{T}{2}\frac{d^2k}{(2\pi )^2}f_{1,2,3}$$
(23)
$$f_1=\underset{n1}{}\mathrm{ln}\frac{(k^2+k_{1z}^2)(k^2+k_{2z}^2)}{(k^2+q_{1n}^2)(k^2+q_{2n}^2)}$$
(24)
$$f_2=\mathrm{ln}\left(\frac{\mathrm{}\eta }{\rho T}\left(k^2+\frac{\pi ^2}{R^2}\right)\right),f_3=\underset{n1}{}\mathrm{ln}\left(\frac{\mathrm{}\eta }{\rho T}\left(k^2+\frac{\pi ^2n^2}{R^2}\right)\right)$$
(25)
In the expressions for $`W_{1,2,3}`$ one has to omit $`R`$-independent terms (surface energy) and $`R`$-linear terms (volume energy), which are not relevant for the interaction problem. In Eq. 24 the summation over $`n`$ can be extended up to infinity. In the expression for $`f_3`$ the set $`\{2n,(1+2n)\}`$ is denoted as $`n`$ and the diverging sum should be cut off at $`k\pi n/R1/R_0`$. It is easy to see that at $`RR_0`$ Eqs. 23 and 25 produce the $`R`$-dependent part of $`W_2`$

$$W_2=\frac{\pi T}{4R^2}\mathrm{ln}\frac{R}{R_0}$$
(26)
The quantity $`f_3`$ in Eq. 25 can be written as a sum $`f_3=f_3^{(1)}+f_3^{(2)}`$, where

$$f_3^{(1)}=\mathrm{ln}\underset{n1}{}\left(1+\frac{k^2R^2}{\pi ^2n^2}\right)=\mathrm{ln}\frac{\mathrm{sinh}kR}{kR},f_3^{(2)}=\mathrm{ln}\underset{n1}{}\frac{n^2R_0^2}{R^2}$$
(27)
Comparing to Eq. 25, in Eq. 27 the sum of constants is omitted since it leads to a $`R`$-linear term according to the rule $`_nR𝑑k_z/2\pi `$. The $`n`$-product in Eq. 27 is restricted by $`n<\pi /R_0`$ where compression fluctuations become important. In reality, an effective cut off of the contribution of transverse fluctuations in $`f_3^{(2)}`$ is smooth, what can be described by the relation

$$f_3^{(2)}=\mathrm{ln}\underset{n1}{}\frac{n^2R_0^2}{\psi (nR_0/R)R^2}$$
(28)
$`\psi (x)`$ is an even analytic function, $`\psi (0)=1`$, and $`\psi (x)x^2`$ at $`x\mathrm{}`$. Differentiation of Eq. 28 produces the expression

$$\frac{f_3^{(2)}}{R}=\frac{1}{2}\underset{\mathrm{}}{\overset{\mathrm{}}{}}\frac{1}{\psi (nR_0/R)R^2}\frac{}{R}\left(R^2\psi \left(\frac{nR_0}{R}\right)\right)+\frac{1}{R}$$
(29)
The $`n`$-sum in Eq. 29 at $`RR_0`$ can be substituted by an integration with the exponential accuracy $`f_3^{(2)}/R=1/Rc/R_0`$, where the numerical constant is

$$c=_{\mathrm{}}^{\mathrm{}}𝑑x\left(1\frac{x}{2}\frac{\psi ^{}(x)}{\psi (x)}\right)$$
(30)
Finally, in the limit $`RR_0`$

$$f_3^{(2)}=c\frac{R}{R_0}+\mathrm{ln}\frac{R}{R_0}+c_1$$
(31)
where $`c_1`$ is a numerical constant. Eq. 31 is derived neglecting the small parameter $`kR_0`$. An account of finite $`kR_0`$ leads only to $`R`$-independent corrections of the result (31). Use of Eqs. 27, 31, and 23 results in the following expression

$$W_3=\frac{T}{2}\frac{d^2k}{(2\pi )^2}\mathrm{ln}\left(1\mathrm{exp}(2kR)\right)$$
(32)
After integration Eq. 32 reads

$$W_3=\frac{\zeta (3)}{16\pi }\frac{T}{R^2}$$
(33)
## VI THE HYDRODYNAMIC VAN DER WAALS INTERACTION

As follows from Eqs. 22 and 24,

$$f_1=\underset{n=1}{\overset{\mathrm{}}{}}\left(\mathrm{ln}\left(1+\frac{4}{R^2}\frac{Rq_{1n}\alpha _{1n}+\alpha _{2n}^2}{q_{1n}^2+k^2}\right)+\mathrm{ln}\left(1+\frac{4}{R^2}\frac{Rq_{2n}\alpha _{2n}+\alpha _{2n}^2}{q_{2n}^2+k^2}\right)\right)$$
(34)
The main contribution to $`W_1`$ comes from $`k1/R`$ , what allows to use the perturbation theory for $`\alpha _{1n}=\alpha (q_{1n})`$ and $`\alpha _{2n}=\alpha (q_{2n})`$. In the limit $`kR1`$ the function $`\alpha (q)`$ satisfies the equation

$$\left(q+\frac{2\alpha }{R}\right)\mathrm{tan}\alpha =k$$
(35)
The solution of Eq. 35 can be presented in the form $`\alpha (q)=\alpha _0+\alpha _1+\alpha _2+\mathrm{}`$ where

$$\alpha _0=\mathrm{arctan}\frac{k}{q},\alpha _1(q)=\frac{2k\alpha _0(q)}{(q^2+k^2)R},\alpha _2(q)=\left(1+\frac{q}{k}\mathrm{arctan}\frac{k}{q}\right)\frac{\alpha _1^2(q)}{\alpha _0(q)}$$
(36)
In the limit $`kR1`$ in Eq. 34 one can change summation by integration according to the rule $`_nR𝑑q/\pi `$, what brings only an exponentially small error

$`f_1=`$ $`\mathrm{ln}\left(1+{\displaystyle \frac{4\pi \alpha (\pi /R)+4\alpha ^2(\pi /R)}{\pi ^2+k^2R^2}}\right){\displaystyle \frac{1}{2}}\mathrm{ln}\left(1+{\displaystyle \frac{4\alpha ^2(0)}{R^2k^2}}\right)`$ (37)
$`+R{\displaystyle _{\mathrm{}}^{\mathrm{}}}{\displaystyle \frac{dq}{2\pi }}\mathrm{ln}\left(1+{\displaystyle \frac{4}{R^2}}{\displaystyle \frac{\alpha (q)qR+\alpha ^2(q)}{q^2+k^2}}\right)`$ (38)
The first (after a constant) non-vanishing term in $`f_1`$ is proportional to $`1/R^2k^2`$. The integration in Eq. 37 yields

$$f_1=\frac{5\pi ^2}{6R^2k^2}$$
(39)
The $`k`$-integration in Eq. 23 is cut off at $`k1/R_0`$ and results in the logarithmically big term

$$W_1=\frac{5\pi T}{24R^2}\mathrm{ln}\frac{R}{R_0}$$
(40)
The total hydrodynamic van der Waals interaction energy per unit area of each plane with the logarithmic accuracy at $`RR_0`$ can be obtained from Eqs. 23, 26, and 40

$$u_{vdW}=\frac{\pi }{24}\frac{T}{R^2}\mathrm{ln}\frac{R}{R_0}$$
(41)
Eq. 41 is an exact analytic result for the case of two parallel infinite planes. The interaction (41) is mediated by by fluctuations with the wave length much shorter than a typical micron diameter of particles. In Eq. 41 the inter-plane distance $`R`$ should exceed the length $`R_0`$, otherwise at smaller $`R`$ longitudinal fluctuations also contribute to formation of interaction. The hydrodynamic van der Waals interaction is attractive due to suppression of dissipation by the restriction of motion of the fluctuating fluid which is provided by stick boundary conditions. This is equivalent to an effective reduction of viscous drag coefficients of fluid modes and hence, according to Eq. 17, to a reduction of the interaction energy when the planes approaches each other.

It is instructive to compare the obtained hydrodynamic van der Waals energy (41) with the analogous value $`u_{vdW}^{em}`$ due to high frequency (visible light) electromagnetic fluctuations, what is the conventional van der Waals interaction . With weakly dispersive in the visible spectrum dielectric constants of polystyrene walls 2.40 and water between them 1.77 one can obtain

$$u_{vdW}^{em}1.1\times 10^4\frac{\mathrm{}c}{R^3}$$
(42)
The small numerical coefficient in Eq. 42 is an essential feature of the conventional (electromagnetic) van der Waals interaction. This is exactly that what makes this interaction small at the micron distance. In contrast, the hydrodynamic van der Waals interaction (41) is not proportional to a small coefficient and at the distance $`R1\mu \mathrm{m}`$

$$\frac{u_{vdW}}{u_{vdW}^{em}}10^3$$
(43)
The estimate $`R_010^3\mu \mathrm{m}`$ for water is used in Eq. 43. Despite previous formulas refer to the case of infinite planes, the numerical coefficient in the hydrodynamic van der Waals interaction $`U_{vdW}`$ of two spheres also should not be expected to be small. As one can see in the case of conventional electromagnetic van der Waals potential, the same reasons are responsible for smallness of the numerical coefficients for both planar and double sphere geometries . For micron size particles separated by micron distance, when $`aR1\mu \mathrm{m}`$, the interaction can be estimated as $`U_{vdW}u_{vdW}R^2`$ resulting in the relation

$$U_{vdW}\mathrm{const}\times T$$
(44)
where the constant is of the order of unity.

## VII THE PARADOX

In case of conventional van der Waals interaction mediated by electromagnetic fluctuations the mean values of electric and magnetic fields are zero $`<\stackrel{}{E}>=<\stackrel{}{H}>=0`$. The stress tensor $`\sigma _{ik}`$ for electromagnetic field is quadratic with respect to fields and hence the mean value $`<\sigma _{ik}>`$ is not zero. This makes the origin of the force due to electromagnetic fluctuations physically understandable. The situation with hydrodynamic fluctuation forces is different. The mean value of a solution of the linearized Navier-Stokes equation is zero $`<\stackrel{}{v}>=0`$ (the same for a fluctuation part of $`p`$). The hydrodynamic stress tensor

$$\sigma _{ik}=\eta \left(\frac{v_i}{r_k}+\frac{v_k}{r_i}\right)p\delta _{ik}$$
(45)
is linear in fluctuation variables, its fluctuation part is zero, and a fluctuation force has to be zero in this approximation. A non-zero contribution to $`<\sigma _{ik}>`$ can result from the nonlinear terms in the Navier-Stokes equation neglected at the above approximation. Account of this non-linearity has been done in Ref.  and a finite fluctuation force has been obtained. This result was shown to be incorrect in Ref. , where the exact mean value of the stress tensor (45) was found to be zero on the base of exact non-linearity of the Navier-Stokes equations. A conclusion of Ref.  was that a fluctuation interaction mediated by hydrodynamic fluctuations was impossible. This contrasts with the result (41). What is wrong?

To understand the situation let us consider the linear chain of small particles, connected by elastic springs, shown in Fig. 1 and described by the dynamic equation

$$\frac{^2u_n}{t^2}=\frac{s^2}{a_0^2}(u_{n+1}+u_{n1}2u_n)$$
(46)
where $`s`$ is the sound velocity and $`a_0`$ is the period. Two spatially fixed big particles substitute small particles, as shown in Fig. 1. The system is elastic and the force acting on a big particle, placed on the site $`n`$ is

$$F_n=\frac{ms^2}{a_0^2}(u_{n+1}u_{n1})$$
(47)
Here $`m`$ is the mass of a a small particle. The energy of fluctuation motion of small particles $`U_{vdW}`$ is determined by self frequencies in the system like in Eq. 12. Two different positions of big particles, “natural” in Fig. 1a and “compressed” in Fig. 1b, have identical self frequencies since the system is harmonic and hence $`U_{vdW}^{(a)}=U_{vdW}^{(b)}`$. In this situation there is no van der Waals force, what can be understood since the mean value of the force (47), which is linear in displacement, is zero. On the other hand, for another “natural” position (Fig. 1c) self frequencies differ from those in Figs. 1a and 1b and hence $`U_{vdW}^{(a)}U_{vdW}^{(c)}`$ and the van der Waals force is non-zero. The reason for this is that a transition from the position (a) to the position (c) in Fig. 1 cannot occur within a harmonic approximation, one should destroy some harmonic springs and rearrange them again in a different way. The linear expression for force (47) is not valid to describe a transition from (a) to (c) and a real force is non-linear, what makes its average finite even for $`<u_n>=0`$.

An analogous situation takes place in hydrodynamics. According to its derivation, Eq. 41 is valid only for discrete $`R=Na_0`$, where $`a_0`$ is inter-atomic distance and $`N`$ is an integer number. The full dependence of $`u_{vdW}`$ on $`R`$ has a structure on the atomic scale corresponding to remove of discrete atomic layers from the inter-plane region. The hydrodynamic expression for the stress tensor (45) is not valid at such short scale like Eq. 47 cannot describe breaking of harmonic bonds. In contrast to smooth van der Waals potential mediated by electromagnetic fluctuations, the interaction mediated by hydrodynamic ones has a structure as a function of distance on the atomic scale superimposed on the smooth function (41). To some extend, this is analogous to observation of the structured interaction potential , where the role of atoms was played by small particles. The resulting statement is that the hydrodynamic expression for the stress tensor (45) cannot be used for calculation of fluctuation forces since it becomes non-linear (and contributes to those forces) at short distances where the hydrodynamic approach is not valid. Hydrodynamic fluctuation forces should be calculated on base of energy like it was done above. The conclusion of Ref.  on absence of hydrodynamic fluctuation forces based on use of the hydrodynamic stress tensor is incorrect.

## VIII INTERACTION MEDIATED BY BODY FLUCTUATIONS

Suppose two identical spheres of the radius $`a`$ are separated by the center-to-center vector $`\stackrel{}{R}`$ and immersed into a fluid. There is no any macroscopic motion in the system except one caused by thermal fluctuations of body variables: linear velocities of spheres $`\stackrel{}{u}_{1,2}(t)`$ and their angular velocities $`\stackrel{}{\mathrm{\Omega }}_{1,2}(t)`$. The hydrodynamic medium cannot fluctuate itself and their motion is only induced by fluctuations of body variables. The resulting free energy of fluctuations of body variables $`I(R)`$ depends on the inter-body distance due to stick boundary conditions imposed on an induced fluid velocity. The energy $`I(R)`$ is formed by fluctuations of some characteristic frequency, specified below, for which fluctuations of the inter-body distance is relatively small. This allows to characterize the energy $`I`$ by the inter-body distance $`R`$. In reality, fluctuation effects of a fluid (leading to the hydrodynamic van der Waals interaction $`U_{vdW}`$) and of body variables cannot be separated and they together result in the total fluctuation energy $`E(R)`$ which is not the sum $`U_{vdW}+I`$ in general case. Since the interaction is formed by by fluctuations of some typical frequency, this description is valid only for a time scale bigger than the inverse of that frequency. For shorter time scale the reduction of the interaction between bodies to a pairwise potential is not correct.

There is a special case, when the total interaction energy of two particles, mediated both by fluid fluctuations $`\stackrel{}{v}(\stackrel{}{r},t)`$ and body fluctuations $`\stackrel{}{u}_{1,2}(t)`$, can be written as the sum

$$E(R)=U_{vdW}+I(R)$$
(48)
Here $`U_{vdW}`$ is contributed only by fluid fluctuations (bodies are at rest) and only body fluctuations are responsible for formation of $`I`$ (fluid fluctuations are only induced). The separation of different mechanisms (48) is valid when the mass density $`\rho _0`$ of particles is much bigger compared to the fluid density $`\rho `$. This limiting case of heavy particles is considered below what enables to understand the main physics and to draw a conclusion about the general case $`\rho _0\rho `$. As follows from the linearized Navier-Stokes equation (2), a typical fluctuation frequency of the transverse fluid velocity (with $`\mathrm{div}\stackrel{}{v}=0`$) is $`\omega _v=\omega _0a^2/R^2`$, where

$$\omega _0=\frac{\eta }{\rho a^2}$$
(49)
An estimate of a typical frequency of fluctuations of body variables follows from their equation of motion. The linear velocities of two spheres obey the equations

$$\frac{4\pi }{3}\rho _0a^3\frac{\stackrel{}{u}_{1,2}}{t}=\stackrel{}{F}_{1,2}$$
(50)
The forces exerted on spheres by the fluid are expressed by means of the friction tensors $`\zeta _0`$ and $`\zeta _1`$

$$F_{1,2}^i=\zeta _0^{ik}u_{1,2}^k\zeta _1^{ik}u_{2,1}^k$$
(51)
Eq. 50 with the estimate $`\zeta _0\pi \eta a`$ gives a typical frequency due to the motion of body variables $`\omega _u=\omega _0\rho /\rho _0`$. Under the condition

$$\frac{R^2}{a^2}\frac{\rho _0}{\rho }$$
(52)
when the inequality $`\rho \rho _0`$ holds, the typical frequency of body motion $`\omega _u`$ is much smaller than one for motion of the fluid $`\omega _v`$. In the classic (only thermal fluctuations) case fluctuations of body variables, giving rise to $`I(R)`$, are well separated in frequency from fluctuations of the fluid velocity resulting in $`U_{vdW}(R)`$. On the short time scale $`\omega _v^1`$ the distance $`R`$ fluctuates slowly and can be considered as a constant. On the long time scale $`\omega _u^1`$ the potential $`U_{vdW}(R)`$ is already formed but, due to the condition $`^2U_{vdW}/R^2\rho _0a^3\omega _u^2`$, it violates weakly the dynamics of body fluctuations, which remains almost free. This leads to a possibility of separation of the two mechanisms in the total fluctuation energy (48). At frequencies $`\omega \omega _u`$, according to , one can omit the frequency dispersion of forces in Eq. 51 and the friction tensors, as shown in Ref. , have the forms at $`aR`$

$$\zeta _0^{ik}=6\pi \eta a\left(\left(1+\frac{9a^2}{16R^2}\right)\delta _{ik}+\frac{27a^2}{16R^4}R_iR_k\right)$$
(53)
and

$$\zeta _1^{ik}=6\pi \eta a\frac{3a}{4R}\left(\delta _{ik}+\frac{R_iR_k}{R^2}\right)$$
(54)
For the motion described by Eqs. 50, 51, 53, and 54 the Reynolds number $`(\rho a/\eta )\sqrt{<u^2>}`$, where $`<u^2>`$ is thermal mean-squared velocity, is small. The $`\zeta _1`$-term in Eq. 51 results in a macroscopic force on the body (1) due to a macroscopic motion of the body (2). This is traditionally called the hydrodynamic interaction .

The interaction $`I(R)`$ is formed on the time scale $`1/\omega _u`$, where the typical frequency of fluctuations of body variables can be estimated as $`\omega 10^6\mathrm{sec}`$ for a micron size particle in water. On this time scale thermal fluctuations of the inter-body distance are much smaller than micron range separation distance. This justifies the concept of the pairwise potential $`I(R)`$ on the time scale bigger than $`1/\omega _u`$. Below we consider the inter-sphere distance $`R`$ satisfying inequalities

$$1\frac{R^2}{a^2}\frac{\rho _0}{\rho }$$
(55)
which unify the condition (52) of validity of Eq. 48 together with the validity condition of the forms (53) and (54) for friction tensors. Under the condition $`aR`$ one can ignore fluctuations of angular velocities. Let us introduce the two vectors $`\stackrel{}{S}_1`$ and $`\stackrel{}{S}_2`$ proportional to the total and the relative displacement of bodies

$$\frac{\stackrel{}{S}_{1,2}}{t}=\frac{1}{\sqrt{2}}(\stackrel{}{u}_1\pm \stackrel{}{u}_2)$$
(56)
As follows from Eqs. 50, 51, and 54, the equations of motion for those displacements have the form (there is no summation on the index $`i`$)

$$\frac{4\pi }{3}\rho _0a^3\frac{^2S_{1,2}^i}{t^2}+6\pi \eta a\lambda _{1,2}^i\frac{S_{1,2}^i}{t}=0$$
(57)
where

$$\lambda _{1,2}^x=\lambda _{1,2}^y=1+\frac{9a^2}{16R^2}\frac{3a}{4R},\lambda _{1,2}^z=1+\frac{9a^2}{4R^2}\frac{3a}{2R}$$
(58)
The vector $`\stackrel{}{R}`$ is supposed to direct along the $`z`$-axis. According to Eq. 57, there are six independent fluctuating coordinates, which contribute to the free energy. Comparing Eq. 57 with the equation of motion (11), one can write down, analogously to Eq. 17, the free energy of body fluctuations in the form

$$F=3T\mathrm{ln}\left(\frac{9\rho }{2\rho _0}\frac{\mathrm{}\omega _0}{T}\right)+I(R)$$
(59)
where the interaction energy is

$$I(R)=\frac{T}{2}\underset{i=1}{\overset{3}{}}\mathrm{ln}(\lambda _1^i\lambda _2^i)$$
(60)
Insert of Eq. 58 into Eq. 60 produces the interaction energy due to body fluctuations

$$I(R)=\frac{27}{16}T\frac{a^2}{R^2}$$
(61)
The condition of applicability of Eq. 61 is given by the criterion (55). The interaction energy (61) grows up under reduction of the inter-body distance. To clarify the physical meaning of this result one can consider a motion of the body, when the second body is at rest for simplicity. The friction force exerted by the fluid on the moving body is enhanced by the resting body since it stops the on its surface. This increases the viscous drag coefficient of the moving body with the reduction of $`R`$, what results, according to Eq. 17, in the repulsive force caused by body fluctuations ($`I/R<0`$).

## IX DISCUSSION

The total fluctuation energy of interaction of two particles in a fluid can be written as a sum of two different contributions (48) under the condition (52) when $`\rho \rho _0`$. The repulsive part $`I(R)`$ is found under the condition (55). The van der Waals interaction $`U_{vdW}(R)`$ in Eq. 48 (attractive part) is not calculated exactly for the case of two spherical bodies, in this work only arguments for its estimation (44) are given. The first remarkable feature of found fluctuation interactions is that they exceed much the conventional van der Waals interaction mediated by electromagnetic fluctuations , which is approximately $`(10^310^2)T`$ at the surface separation of the order of $`1\mu \mathrm{m}`$. The second feature of these interactions is their different characters: $`I(R)`$ is repulsive and $`U_{vdW}(R)`$ is attractive. The third feature is essentially different behavior of these parts when two bodies are not in a bulk fluid but approach a wall  or are confined between two walls . The interaction $`I(R)`$ drops down while approaching a wall due to a reduction of the velocity field, transmitted from one body to another, what is caused by the stopping action of the wall (we do not consider in details how $`I(R)`$ is modified close to a wall). In contrast to this, the van der Waals part $`U_{vdW}(R)`$ decreases hardly near a wall since it is formed mainly by fluctuations of short wave lengths, of the order of $`R_0`$, which are weakly affected by approaching a wall. In the general case ($`\rho _0\rho `$) the separation of contributions (48) does not hold but, like in the limit $`\rho \rho _0`$, the contribution of body fluctuations provides a repulsive effect in the total interaction energy $`E(R)`$ and fluid fluctuations give the attractive van der Waals contribution. While approaching a wall the repulsive contribution reduces but the attractive is violated a little. This seems to be relevant for explanation of the observed appearance of attraction between two bodies when they approach a wall . In experiments , , and  the attraction potential was of the order of temperature what also correlates with the developed theory. For a detailed comparison with experiments further calculations based on the hydrodynamic approximation are required. In the work , when two bodies approach a wall very close, the attraction disappears again. It can be explained by an increase of the Coulomb repulsion due to the electrostatic interaction through the dielectric wall instead of Debye’s screening.

The results of different experimental groups reveal a very stable feature of the particle interaction in a fluid: a value of the attractive potential is always of the order of temperature, what is a strong indication of a fluctuation nature of the attraction. In the works  and  particles were confined between close glass walls, in the work  only one glass wall was used, and in the works  and  particles were placed on the air-water interface. This variety of situations enables to reject some mechanism of attraction. For example, mechanisms related to a charge of the glass walls unlikely play a crucial role, since the air-water interface in the experiments  and  essentially differs from the glass-water surface, nevertheless the value of the attraction potential was approximately the same like in the works , , and . For particles on the air-water interface the concept of two types of interaction $`I`$ and $`U_{vdW}`$ also works, but it needs some modification.

In summary, the new mechanism of interaction of particles in a fluid is proposed based on positional and rotational fluctuations of particles. This mechanism competes with the particle interaction mediated by hydrodynamic fluctuations of a surrounding fluid. These interactions are not small at a micron size inter-particle distance and their interplay correlates with the experimentally observed attraction between particles, which appears when they approach a wall inside a fluid.

I would like to thank C.-K. Au, A. Ladd, M. Medina-Noyola, and R. Rajagopalan for valuable discussions.