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# Correlation and surface effects in Vanadium oxides

## I introduction

A large class of transition-metal oxides display a metal-insulator transition (MIT) upon variation of pressure, temperature or chemical doping. According to effective one-particle theories these materials are normal metals. The observed transitions are caused by correlations. Typical materials that show such a behavior are vanadium oxides. There are numerous experimental IFT98  and theoretical Geb97 ; Mot90  studies which describe and try to explain the physics of these materials. The electronic structure in the vicinity of the transition has been revealed by photoemission experimentsIFT98 . They show a certain internal structure of the 3d-derived bands on the metallic side of the transition. Essentially, there are two peaks in the angle-integrated spectral function $`A(\omega )`$: One is located at the Fermi energy and is usually called ”coherent part” of the spectrum. The other structure , called ”incoherent part”, is located at higher binding energies. The metal-insulator transition is then driven by a redistribution of spectral weight from the coherent to the incoherent peak. At the critical point the weight of the coherent peak vanishes and the system undergoes the transition to the insulating phase.

While an effective one-particle theory as the local-density approximation within density-functional theory (DFT-LDA) can reproduce the coherent part of the spectrum apart from a renormalization factor, it fails to describe the incoherent part, which is caused by strong electron correlations. On the other hand, the correlation-induced MIT is a classical subject of many-body theory. If there is no long-range magnetic order in the metallic as well as in the insulating phase, the transition is known as the Mott-Hubbard transitionMot49 . For band models there are early theories that describe the incoherent Hub64  or the coherent BrR70  part of the spectrum. Nowadays, with the dynamical mean-field theory (DMFT)MeV89 ; JaR92 ; GKK96  there is a general approach at hand which includes and unifies both aspects. The DMFT reproduces the coherent (usually called quasiparticle resonance) as well as the incoherent (usually called lower Hubbard band, LHB) part of the spectrum. There is a third feature, the upper Hubbard band (UHB), which is not seen in photoemission experiments since it is located well above the Fermi energy. The DMFT yields a MIT as described aboveGKK96 ; BCV01 . For bulk systems LDA+DMFT calculations even can give quantitative results.KPA01 ; HKE01

Recently, however, a number of studies have shown that the photoemission data have to be interpreted carefullyKPA01 ; MMS98 ; MSR01 ; SFI02 . Especially, the surface sensitivity of photoemission has been reconsidered. It has been shown that a proper interpretation of the data cannot rely on the presumption that the electronic structure at the surface is almost the same as in the bulk. In fact, by comparing results from measurements with different surface sensitivities, it has been shown that the spectral function can be strongly modified at the surface compared with the bulk. It has been the intention of these studies to extract reliable bulk properties from the experimental data which can be compared with the results of LDA+DMFT theory, for example. However, also the layer dependence and surface modifications of the spectral function have been measured. These are interesting on its own. A number of qualitative trends can be deduced safely:

* The weight of the coherent part of the spectral function is reduced at the surface.
* The width or more accurately the variance of the coherent peak tends to be somewhat smaller at the surface.
* Changes of the bandwidth (and thus of the effective correlation $`\frac{U}{t}`$) affect the weight of the coherent part of the spectral function much more at the surface than in the bulk.

It is an interesting theoretical task to explain these trends and to reproduce the respective features in the spectral function $`A(\omega )`$.

In this paper we consider a system in a film geometry which exhibits a Mott-Hubbard MIT and investigate the layer dependence of the spectral function. The interesting question is whether the experimental findings are inherent properties of a film geometry of correlated electrons or whether additional modifications at the surface are required, such as surface relaxation, surface phase separation or surface reconstruction. If the measured trends are generic they should be present in any model system that shows a Mott-Hubbard transition and has a layer geometry with surface(s). Thus, though the investigated materials usually require the study of multi-band models to account for the band degeneracy, the surface modifications and layer dependence of the spectral function can be investigated qualitatively using a single-band Hubbard model in a film geometry. The advantage is that a (semi-) analytical approach can be used which makes the physical mechanisms beyond the surface effects most explicit.

Of course, such a simple (semi-) analytical theory has to retain the fundamental physics of the Mott-Hubbard transition as described above. This rules out theories as static mean-field theory or Hubbard-III approximation Hub64  since they do not give the correct three-peak structure of the spectral function. The three-peak structure of the spectral function or equivalently a two-peak structure of the imaginary part of the self energy is crucial for a qualitatively correct (mean-field) description of the Mott-Hubbard transition. A recent study BBC02  has shown that experimental data can nicely be fitted once this condition is met. Here we will use the recently developed ”two-site” DMFT Pot01 . This is an approach which keeps the essence of the DMFT but simplifies the mean-field equations by a physically motivated approximation to allow for analytical calculations. The two-site DMFT is an extension of the linearized DMFT BuP00  which meets the minimal condition mentioned above, i.e. leads to a three-peak structure of the spectral function with two Hubbard bands (incoherent peaks) and a quasiparticle resonance (coherent peak).

In the next section we specify the model assumptions and develop and discuss the two-site DMFT for a film geometry. In section III we discuss the reduction of the weight and the variance of the coherent spectral function. Section IV considers the topic of the enhanced sensitivity of the quasiparticle weight at the surface against bandwidth modifications.

## II Model and Theory

We investigate the single-band Hubbard model for a film geometry

$$H=\underset{ij\alpha \beta \sigma }{}t_{ij}^{\alpha \beta }c_{i\alpha \sigma }^+c_{j\beta \sigma }+\underset{i\alpha \sigma }{}\frac{U_\alpha }{2}n_{i\alpha \sigma }n_{i\alpha \sigma }$$
(1)
Here $`\alpha ,\beta =1,\mathrm{},d`$ label the different layers parallel to the film surface(s). $`d`$ is the film thickness. The subscripts $`i`$ and $`j`$ refer to the sites within a layer and run from $`1`$ to $`N_{}`$, where $`N_{}`$ is the number of sites per layer ($`N_{}\mathrm{}`$). In the following the on-site energies and the interaction strengths are taken to be layer independent $`t_{ii}^{\alpha \alpha }=t_0`$ and $`U_\alpha =U`$. $`t_0=0`$ defines the energy zero. The hopping integrals $`t_{ij}^{\alpha \beta }`$ are assumed to be non-zero between nearest neighbors only and is taken to be layer independent, too. The nearest-neighbor hopping defines the energy unit $`t_{ij}^{\alpha \beta }=t=1`$. Only at the surface the intra-layer hopping $`t_{ij}^{11}=t_{11}`$ or the hopping between the surface and the subsurface layer $`t_{ij}^{12}=t_{12}`$ may be modified ($`t_{11},t_{12}t`$) to simulate relaxation processes.

Exploiting the two-dimensional translational symmetry, the layer-dependent Green function reads

$$G_{\alpha \beta ,\sigma }(𝐤_{},\omega )=\left[\omega +\mu \stackrel{~}{t}(𝐤_{})\stackrel{~}{\mathrm{\Sigma }}_\sigma (𝐤_{},\omega )\right]_{\alpha \beta }^1$$
(2)
$`𝐤_{}`$ is a wave vector of the two-dimensional Brillouin zone. The $`d\times d`$ matrix $`\stackrel{~}{t}(𝐤_{})`$ is the Fourier-transformed hopping matrix

$$t_{\alpha \beta }(𝐤_{})=\frac{1}{N_{}}\underset{ij}{}t_{ij}^{\alpha \beta }e^{i𝐤_{}(𝐑_i𝐑_j)}$$
(3)
Within the DMFT the self-energy is local. The matrix $`\stackrel{~}{\mathrm{\Sigma }}(𝐤_{},\omega )`$ is diagonal and $`𝐤_{}`$ independent. In the following the spin index $`\sigma =,`$ is dropped since we are solely interested in the paramagnetic phase. The crucial point of the DMFT is the mapping of the lattice (Hubbard) model onto an appropriate single-impurity (Anderson) model (SIAM). The latter is defined in such a way that the impurity Green function and the self-energy of the impurity model are equal to the on-site Green function and the self-energy of the lattice model, respectively GKK96 . The DMFT is exact in the limit of infinite spatial dimensions $`D`$ but can be applied as a proper mean-field theory to finite-dimensional systems, too.

The formulation of the DMFT for a film geometry is straightforwardPoN99a : The mapping has to be done for each layer. Consequently in our case $`d`$ different impurity models $`H_{\mathrm{imp}}^{(\alpha )}`$, one for each layer $`\alpha `$, have to be defined. The impurity models can be solved independently for $`\alpha =1,\mathrm{}d`$ but are coupled indirectly by a set of $`d`$ self-consistency relations PoN99a . As the usual DMFT for a bulk system, the DMFT for a film geometry becomes exact for $`D\mathrm{}`$.

Within the two-site DMFT Pot01  the mapping procedure is strongly simplified. The respective single-impurity Anderson models are replaced by models that consist of one correlated impurity site and one bath site only $`H_{imp}^{(\alpha )}H_{2\mathrm{site}}^{(\alpha )}`$. This allows for an exact solution of the impurity model. There are four parameters in the two-site model, two of them are already fixed: the energy level of the correlated site $`ϵ_d^{(\alpha )}\stackrel{!}{=}t_0=0`$ and the interaction strength $`U_\alpha =U`$. The remaining two parameters, the hybridization between the two orbitals (sites) $`V_\alpha `$ and the one-particle energy of the bath site $`ϵ_c^{(\alpha )}`$, are chosen such that the original self-consistency conditions are fulfilled in an integral way for the full spectral function and especially for its coherent part. A calculation completely analogous to the bulk case (see Ref. 17) yields for hybridization $`V_\alpha `$:

$$V_{\alpha }^{}{}_{}{}^{2}=\underset{j\beta }{}\left(t_{ij}^{\alpha \beta }\right)^2z_\beta ,(j\beta )(i\alpha ).$$
(4)
Here the definition

$$z_\alpha =\left(1\left[\frac{d\mathrm{\Sigma }_\alpha (\omega )}{d\omega }\right]_{\omega =0}\right)^1$$
(5)
is used. For metals $`z_\alpha `$ is the quasiparticle weight. Its inverse $`z_\alpha ^1`$ is the quasiparticle mass-enhancement factor. At the critical interaction for the metal-insulator transition there is a divergence of the effective mass: $`z_\alpha (U_c)\stackrel{!}{=}0`$.

Finally, the one-particle energy of the bath site $`ϵ_c^{(\alpha )}`$ is obtained from the second self-consistency condition:

$$n_\alpha ^d=n_\alpha $$
(6)
$`n_\alpha ^d`$ and $`n_\alpha `$ are the particle densities for the correlated site in the impurity model $`H_{imp}^{(\alpha )}`$ and for a site in the $`\alpha `$-th layer of the lattice model, respectively.

Eqs. (4) and (6) define the parameters of the (two-site) impurity models. The latter can easily be solved numerically or (for half filling) analytically. The self-energy of the two-site model $`\mathrm{\Sigma }_{2site}^{(\alpha )}(\omega )`$ is identified with the self-energy of the respective layer $`\mathrm{\Sigma }_\alpha (\omega )`$. Now at once new quasiparticle weights $`z_\alpha `$ are given by Eq. (5). Via Eq. (2) and the spectral theorem one obtains the new particle density for each layer $`n_\alpha `$. Therewith, a new set of impurity models can be defined. This circle has to be iterated until self-consistency is reached.

Almost analytic calculations are possible for the symmetric case of the paramagnetic phase at half-filling. Eq. (6) is now trivially fulfilled since $`n_\alpha ^d=n_\alpha =1`$ due to the manifest particle-hole symmetry, which requires $`ϵ_c^{(\alpha )}=\mu =\frac{U}{2}`$. Furthermore, the two-site problem can be solved analytically, which gives the self-energy

$$\mathrm{\Sigma }_\alpha (\omega )=\frac{1}{2}U+\frac{\frac{1}{8}U^2}{\omega 3V_\alpha }+\frac{\frac{1}{8}U_\alpha ^2}{\omega +3V_\alpha }$$
(7)
Thus Eq. (5) can be evaluated

$$z_\alpha =\frac{36V_\alpha ^2}{36V_\alpha ^2+U^2}$$
(8)
Introducing the coordination number within a layer $`q`$ and between two layers $`p`$ (bulk coordination number: q+2p), the mapping condition (4) can be written more explicitely

$$V_{\alpha }^{}{}_{}{}^{2}=qt_{\alpha \alpha }^2z_\alpha +pt_{\alpha \alpha +1}^2z_{\alpha +1}+pt_{\alpha \alpha 1}^2z_{\alpha 1}$$
(9)
For a bulk-system, where all quantities are layer independent, the last two equations give a single non-trivial solution and one recovers the Brinkmann-Rice BrR70  result

$$z_b(U)=1\frac{U^2}{U_c^2}.$$
(10)
The critical interaction, however, is different and given by the linearized DMFT BuP00  value

$$U_c=6t\sqrt{2p+q}.$$
(11)
For a film geometry, Eqs. (8) and (9) constitute a set of nonlinear algebraic equations which can easily be solved by numerical means - even for large systems. Then the self-energy $`\stackrel{~}{\mathrm{\Sigma }}(\omega )`$ (Eq. (7)) and the Green function $`\stackrel{~}{G}(k_{},\omega )`$ (Eq. (2)) can be calculated and finally also the spectral function

$$A_\alpha (\omega )=\frac{1}{N_{}}\frac{1}{\pi }Im\underset{𝐤_{}}{}G_{\alpha \alpha }(𝐤_{},\omega )$$
(12)
To make contact with the experimental findings discussed above, we have to determine the weight and the variance of the coherent part of the spectrum. These quantities can be obtained analytically: The coherent peak is described by the ”coherent Green function” which is obtained by expanding the self-energy for small frequencies

$$\mathrm{\Sigma }_\alpha (\omega )=a_\alpha +b_\alpha \omega +𝒪(\omega ^2)$$
(13)
and inserting this expression into Eq. (2). For the self-energy (7) the parameters $`a_\alpha `$ and $`b_\alpha `$ are given by

$`a_\alpha `$ $`=`$ $`{\displaystyle \frac{U_\alpha }{2}}=\mu `$
$`b_\alpha `$ $`=`$ $`{\displaystyle \frac{U_\alpha ^2}{36V_{\alpha }^{}{}_{}{}^{2}}}=1z_\alpha ^1`$ (14)
This yields for the coherent Green function

$$G_{ij\alpha \beta }^{(coh)}(\omega )=\left[\omega \stackrel{~}{t}\stackrel{~}{b}\omega \right]_{ij\alpha \beta }^1$$
(15)
where $`\stackrel{~}{t}`$ is the real-space hopping matrix. The coherent spectral function is given by the imaginary part of the on-site element of the coherent Green function matrix:

$$A_\alpha ^{(coh)}(\omega )=\frac{1}{\pi }ImG_{ii\alpha \alpha }^{(coh)}(\omega +i0^+)$$
(16)
Its weight $`w_\alpha `$ and its variance $`\mathrm{\Delta }_\alpha ^2`$ are determined by the spectral moments $`M_\alpha ^{(n)}=_{\mathrm{}}^{\mathrm{}}𝑑\omega \omega ^nA_\alpha ^{(coh)}(\omega )`$:

$`w_\alpha `$ $`=`$ $`M_\alpha ^{(0)}`$
$`\mathrm{\Delta }_\alpha ^2`$ $`=`$ $`\left(M_\alpha ^{(2)}M_{\alpha }^{(1)}{}_{}{}^{2}\right)M_{\alpha }^{(0)}{}_{}{}^{1}`$ (17)
To obtain the spectral moments, we perform a high-frequency expansion of the coherent Green function (see Ref. 20)

$`G_{ii\alpha \alpha }^{(coh)}(\omega )`$ $`=`$ $`{\displaystyle \frac{M_\alpha ^{(0)}}{\omega }}+{\displaystyle \frac{M_\alpha ^{(1)}}{\omega ^2}}+{\displaystyle \frac{M_\alpha ^{(2)}}{\omega ^3}}`$ (18)
$`=`$ $`{\displaystyle \frac{z_\alpha }{\omega }}+{\displaystyle \frac{z_\alpha ^2_{\beta j}^{(\beta j)(\alpha i)}t_{ij}^{\alpha \beta }{}_{}{}^{2}z_\beta }{\omega ^3}}`$
This yields

$`w_\alpha `$ $`=`$ $`z_a`$
$`\mathrm{\Delta }_\alpha ^2`$ $`=`$ $`z_\alpha \left(qt_{\alpha \alpha }^2z_\alpha +pt_{\alpha \alpha +1}^2z_{\alpha +1}+pt_{\alpha \alpha 1}^2z_{\alpha 1}\right)`$ (19)
With these results at hand we can analyze the surface effects of the coherent part of the spectrum. Eqs. (8) and (9) turn out to be sufficient to discuss most surface effects. Additionally, we can calculate the full spectral function using Eq. (12).

## III Surface weight and variance

Recall that the experiments show three characteristic surface modifications of the spectral density: a reduced weight and a tendency to a reduced variance of the coherent part of the spectrum and an enhanced sensitivity against bandwidth modifications at the surface. Let us start with the first two phenomena, which have been observed for $`(\mathrm{La},\mathrm{Ca})\mathrm{VO}_3`$ (Ref. 13 ), for $`(\mathrm{Ca},\mathrm{Sr})\mathrm{VO}_3`$ (Ref. 14 and Ref. 15) and for $`(\mathrm{V},\mathrm{Cr})_2\mathrm{O}_3`$ (Ref. 11). We will discuss the spectra from $`\mathrm{CaVO}_3`$ and $`\mathrm{SrVO}_3`$ (Ref. 14, 15) as representative examples. In the spectra of both materials there are two peaks, the coherent peak near the Fermi energy and the incoherent peak around 1.5 eV below $`E_F`$. This general structure is found for both, a surface-sensitive measurement as well as for a measurement with a weak surface sensitivity. The weight of the coherent peak is considerably reduced at the surface and its variance is somewhat smaller. The question we like to address is the following: Is the surface weight and variance reduction solely caused by the reduced coordination number at the surface or are these effects rather caused by modifications of surface parameters (which may be due to e.g. surface relaxation or reconstruction). To this end we compare results for a Hubbard film with uniform hopping $`t`$ with those obtained from calculations for $`t_{11},t_{12}t`$ at the film surface.

Uniform parameters. We start the discussion with the case of uniform parameters. Fig. 1 shows the layer-dependent spectral function $`A_\alpha (\omega )`$ of a 21 layer simple-cubic (100) (sc(100)) film for $`U=10`$ and half-filling. Layer ”1” denotes the surface layer. The central layer (”11”) simulates bulk properties rather well. Each spectrum consists of a coherent peak around the Fermi energy and incoherent peaks at $`\omega \pm 8`$. In the photoemission experiments only the occupied part of the spectrum is seen which leads to the observed two-peak structure. Compared with the experiments the different peaks are separated more clearly in Fig. 1. This is due to the fact that damping effects due to a finite imaginary part of the self energy are neglected completely in the two-site DMFT.

Damping effects are expected to be less important for the coherent peak shown in Fig. 2. As can be seen in the figure and as is also noticed in Ref. 15, the shape of the coherent spectrum is well described by the uncorrelated ($`U=0`$) spectral function, apart from a correlation-induced scaling factor. This factor $`z`$ can be identified with the quasiparticle weight $`z`$ from Eq. (5). In Fig. 2 comparison is made with the free spectral function narrowed by a constant factor $`z=0.46`$ for all layers (dotted lines). While this factor works well for the surface it is too small for the bulk. Hence the scaling factor and therefore the quasiparticle weight is reduced at the surface. This is the same trend as seen in the experiments.

However, the reduction is much weaker as in the experiments. A possible reason is that the sc(100) surface is rather closed, i.e. the ratio between the surface and the bulk coordination number $`\frac{p+q}{2p+q}=\frac{5}{6}`$ is near unity.

In Fig. 3 we compare the quasiparticle weight $`z`$ of the sc(100) surface with the ones of more open surfaces (sc(110) and sc(111)). Indeed the surface quasiparticle weight is more reduced if the surface is less closed.

In the inset the ratio between the surface and the bulk variance is shown. The surface variance is reduced for all interactions $`U`$ which is in agreement with experiment. Again the reduction is more pronounced for the more open sc(111) surface (dot-dashed line). We can distinguish between a direct effect that is already present at $`U=0`$ and is given by the ratio between the surface and the bulk coordination number (see Eq. (19)) and an additional indirect effect for finite interactions $`U`$ which is due to correlations.

The results discussed so far are not at all specific to the considered low-index surfaces of a simple-cubic model structure. On the contrary, one can show analytically that (within the two-site DMFT) the reduction of the weight and the variance is inherent to any Mott-Hubbard system, irrespective of the special geometry. We consider a semi-infinite system ($`d\mathrm{}`$) with uniform parameters. We will show that the weight at the surface $`z_1`$ is smaller than the weight in the bulk $`z_b`$ ($`0<z_1<z_b<1`$ for $`0<U<U_c`$). From Eqs. (8) and (9) one readily derives the recursion:

$$z_{\alpha +1}=\frac{z_\alpha }{1z_\alpha }\frac{U_{}^{}{}_{}{}^{2}}{p}\frac{q}{p}z_\alpha z_{\alpha 1},$$
(20)
where $`U^{}=\frac{U}{6}`$ is defined for convenience. Now we find for the surface ($`\alpha =1,z_00`$)

$$z_1=1\frac{U_{}^{}{}_{}{}^{2}}{q+\frac{z_2}{z_1}p}$$
(21)
On the other hand, from (10) and (11) we have for the bulk

$$z_b=1\frac{U_{}^{}{}_{}{}^{2}}{q+2p}$$
(22)
Now suppose for the moment that for a given $`U`$ ($`0<U<U_c`$)

$$z_1z_b$$
(23)
We will show that this leads to a contradiction. It follows from (21) and (22) that the assumption (23) requires

$$z_2>z_1z_b.$$
(24)
Now assume that the relation

$$z_\alpha >z_{\alpha 1}z_b$$
(25)
is valid for arbitrary (fixed) $`\alpha `$. Then $`\frac{1z_b}{1z_\alpha }>1`$ holds. We immediately get

$$\frac{1z_b}{1z_\alpha }+\left(\frac{1z_b}{1z_\alpha }\frac{z_{\alpha 1}}{z_a}\right)+\frac{q}{p}\left(\frac{1z_b}{1z_\alpha }1\right)>1$$
(26)
since the last two addends are positive. After some algebra one arrives at

$$\frac{(1z_b)(2p+q)}{(1z_\alpha )p}\frac{q}{p}\frac{z_{\alpha 1}}{z_\alpha }>1$$
(27)
Using (22) and multiplying the inequality with $`z_\alpha `$ gives

$$\frac{z_\alpha }{1z_\alpha }\frac{U_{}^{}{}_{}{}^{2}}{p}\frac{q}{p}z_\alpha z_{\alpha 1}>z_\alpha $$
(28)
The left hand side of this expression is just $`z_{\alpha +1}`$ as seen from Eq. (20). Hence

$$z_{\alpha +1}>z_\alpha z_b$$
(29)
It is shown that (29) directly follows from (25) and (25) holds for $`\alpha =2`$ (24). Consequently (29) holds for all $`\alpha `$.

On the other hand $`z_\alpha `$ has to converge against the bulk value $`z_b`$ for $`\alpha \mathrm{}`$

$$z_\alpha \stackrel{\alpha \mathrm{}}{}z_b$$
(30)
The last two statements (29) and (30) are contradictory. Hence our assumption (23), i.e. that $`z_1`$ equals or is greater than $`z_b`$, cannot be valid. Thus it is shown that the quasiparticle weight is reduced at the surface

$$z_1<z_b\mathrm{for}0<U<U_c,$$
(31)
for uniform parameters, irrespective of the geometry.

A short and vivid explanation of this finding is based on the reduced coordination number at the surface. Let us compare Eq. (9) for the surface and for the bulk.

$`V_{1}^{}{}_{}{}^{2}`$ $`=`$ $`z_1q+z_2p,`$
$`V_{b}^{}{}_{}{}^{2}`$ $`=`$ $`z_bq+z_bp+z_bp`$ (32)
There is a (positive) addend missing in the surface expression. This tends to reduce the surface parameter $`V_1`$ which causes a reduced quasiparticle weight $`z_1(U)`$ in turn (Eq. (8)).

All experiments discussed above show a reduced weight of the coherent peak at the surface. Some of them may even be interpreted as showing an insulating surface of a metallic bulk. However this is ruled out for uniform parameters. From Eq. (20) it follows immediately, that all layers are insulating if the quasiparticle weight of the first layer vanishes. (Recall that $`z_0=0`$.)

Similar considerations as for the weight apply for the variance. From Eq. (19 and (9) we have:

$`\mathrm{\Delta }_1^2`$ $`=`$ $`z_1V_1^2`$
$`\mathrm{\Delta }_b^2`$ $`=`$ $`z_bV_b^2`$ (33)
Using $`V_\alpha ^2=\frac{z_\alpha }{1z_\alpha }U_{}^{}{}_{}{}^{2}`$ (from Eq. (8)) and Eq. (22) we end up with

$`{\displaystyle \frac{\mathrm{\Delta }_b^2}{2p+q}}`$ $`=`$ $`z_b^2`$
$`{\displaystyle \frac{\mathrm{\Delta }_1^2}{2p+q}}`$ $`=`$ $`{\displaystyle \frac{1z_b}{1z_1}}z_1^2`$ (34)
Since we already know $`0<z_1<z_b<1`$ this immediately yields

$`\mathrm{\Delta }_1^2<\mathrm{\Delta }_b^2`$
for any surface geometry and for uniform but arbitrary parameters.

Again, a closer look at (8) and (9) gives a vivid explanation of this finding: Starting from (19), we get for the surface and the bulk variance:

$`\mathrm{\Delta }_1^2`$ $`=`$ $`z_1(qz_1+pz_2),`$
$`\mathrm{\Delta }_b^2`$ $`=`$ $`z_b(qz_b+pz_b+pz_b)`$
Here one can see both effects that have been already discussed at Fig. 3. The direct effect is just the missing addend in the surface expression (similar to (32)). This reduces the surface variance even for $`U=0`$. The indirect  effect, which is due to correlations, is caused by the reduced surface weight $`z_1(U)<z_b(U)`$. Both effects add and result in a reduced variance at the surface as seen in Fig. 3.

Modified surface parameters. Even for the relatively open surface sc(111) the reduction of the quasiparticle weight at the surface is smaller as compared to the reduction found in the experiments. We therefore want to investigate whether a modified hopping at the surface (caused e.g. by a surface relaxation) can further reduce the spectral weight and the variance of the coherent peak. Indeed Fig. 4 shows a considerable influence of the surface hopping on the quasiparticle weight. If both, the hopping within the surface layer $`t_{11}`$ and the hopping between the surface and the subsurface layer $`t_{12}`$ are reduced (dot-dashed line) the weight of the coherent peak is almost negligible for a wide range of interactions strengths.

This applies e.g. for $`U=10`$ which is still far away from the bulk metal-insulator transition. Nevertheless, looking at the layer dependent spectral function (Fig. 5), there are strong correlation effects at the surface. Now there is only a very narrow peak at the Fermi energy for $`\alpha =1`$. This fits well to the experiments cited above. The inset of Fig. 4 shows analogous trends for the variance.

Summing up, one can state that both experimentally established trends, i.e. the reduced weight and the reduced variance of the coherent surface peak, are inherent features of a Mott-Hubbard system in a film geometry. Reduced hopping integrals at the surface may amplify both effects considerably.

## IV Sensitivity against bandwidth variations

Another surface effect is mentioned in Ref. 15 for $`(\mathrm{Sr},\mathrm{Ca})\mathrm{VO}_3`$. Again, measurements with strong as well as with weak surface sensitivity have been performed. It is found that the surface weight $`z_1`$ is much smaller in $`\mathrm{CaVO}_3`$ than in $`\mathrm{SrVO}_3`$ while the quasiparticle weight in the bulk $`z_b`$ is almost the same. Both materials are expected to exhibit comparable interactions $`U`$. The difference is mainly the hopping integral $`t`$ which is smaller in $`\mathrm{CaVO}_3`$. In other words, the experiments show that the slope of the function $`z(t)`$ \- $`\frac{dz}{dt}`$ \- is positive and much higher at the surface compared to the bulk.

Fig. 6 shows this slope as a function of the hopping $`t`$ (and thus as a function of the bandwidth $`W=12t`$) at a fixed interaction $`U=10`$. Below the critical hopping $`t_{crit}=0.68`$ the system is insulating. For the first case, a sc(100) surface, we can qualitatively reproduce the experimental result for a wide parameter range ($`t>0.85`$). However the enhancement is very weak. As for the other surface effects, the enhancement becomes stronger for more open surfaces as well as for reduced hopping integrals at the surface. The experimental finding $`\frac{dz_1}{dt}>\frac{dz_b}{dt}`$ is thus expected for most parameters. However, the opposite scenario may be found as well for smaller hopping integrals $`t`$.

## V summary

We have reproduced and explained a number of surface effects recently detected by photoemission experiments from metallic Vanadium oxides. Within a simplified but reasonable DMFT scheme, it was shown analytically and numerically that the reduction of the quasiparticle weight and the variance of the coherent part of the spectrum at the surface are inherent properties of a system of correlated electrons. It was explicitely shown that these effects are caused by the reduced surface coordination number. Consequently, the surface modifications are stronger for an open surface. These effects can be amplified if the hopping integrals at the surface are reduced.

The situation is not so clear for the enhanced sensitivity of the surface quasiparticle weight $`z_1`$ against bandwidth variations. Though the experimental trend $`\frac{dz_1}{dt}>\frac{dz_b}{dt}`$ is found for a wide range of parameters, the opposite is true for parameters that are still realistic. Furthermore we did not find any region in the parameter space where $`z_1`$ changes considerably but $`z_b`$ is nearly insensitive against bandwidth variations. This subject needs also more clarification experimentally: In Ref. 14 for instance, where the same materials are investigated as in Ref. 15, the bulk quasiparticle weight still seems to change if one compares $`SrVO_3`$ and $`CaVO_3`$.

## Acknowledgments

This work is supported by the Deutsche Forschungsgemeinschaft within the Sonderforschungsbereich 290.


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# Untitled Document

Reports of the National Academy of Sciences of Ukraine 2000, 10, p.36-40

Opportunity of representation of the nonlinear wave equations through a variable action-angle

A.N. Skripka

KCK Soft, Kiev, Ukraine

skripka@ukrpost.net

The approach allowing is considered to represent the solutions such as stationary lonely waves of various nonlinear wave the equations as system of the ordinary differential equations in variable action - angle.

1. Introduction

In the nonlinear theory of oscillations the essentially important meaning has an opportunity transition in researched system from initial variable to variable action - angle. If oscillatory system with two degrees of freedom is integrable hamiltonian system, it is possible transformed to a kind

$$\frac{dI}{dt}=0,\frac{d\mathrm{\Theta }}{dt}=\omega _0(I),I=\frac{1}{2\pi }p𝑑q$$
$`(1),`$
where $`I=const`$ \- action, $`(q(t),p(t))`$ \- canonical variable of hamiltonian system, $`\omega _0(I)`$ \- frequency of oscillations.

If to consider only oscillatory systems with two degree of freedom (on a phase plane), in a case hamiltonian systems, the action is the area limited on a phase plane to a trajectory of system . Action and frequency of oscillations are determined, how in parameters of system, and initial conditions. If to consider nonhamiltonian (dissipative) system, stationary periodic ( on an infinite interval of time) oscillations in them, correspond one or more limiting cycles, and, accordingly, as much of pairs of meanings variable action - angle. In a case, when a limiting cycle on plane, the action is equal to the area limited on a phase plane by a limiting cycle .

From nonlinear oscillations this formalism can be distributed to some kinds of nonlinear waves. In work  is shown, that basic nonlinear wave models having solutions as solitons (Korteveg-de Vriz equation, sin-Gordon equation and some other) are complete integrable systems and them it is possible to transform to the equations to a variable action - angle.

Opportunity of representation in a variable action - corner will be considered below the solutions such as stationary lonely waves for some kinds nonlinear the wave equations, that is actually in an implicit kind is carried out transformation from difficult nonlinear partial differential equation to the elementary system the ordinary differential equations.

2. The Korteveg-de Vriz equation

$$\frac{u}{t}+Au\frac{u}{x}+\frac{^3u}{x^3}=0.$$
$`(2)`$
Through substitution such as a running wave $`u(x,t)=u(z)=u(xvt),`$$`v=const`$ \- speed of a wave, it is possible to transform to the ordinary differential equation

$$\frac{d^2u}{dz^2}vu+0.5u^2=0,$$
$`(3)`$
which is hamiltonian system with canonical variable $`(u,du/dz)`$ and Hamilton function

$$H(u,du/dz)=0.5((du/dz)^2vu^2+Au^3/3).$$

To the solution as a lonely wave of the Korteveg-de Vriz equation (2) corresponds the solution as the closed loop of separatrix ( fig. 1 ) equation (3):

$$u(z)=3vA^1sech^2(0.5\sqrt{v}z).$$
$`(4)`$
Proceeding from equality (1), action on each closed trajectory equation (3) is equal:

$$I=\frac{1}{2\pi }p𝑑q=\frac{1}{2\pi }(du/dz)𝑑u=\frac{1}{2\pi }(du/dz)^2𝑑z=const.$$

Separatrix also is the closed trajectory, as $`u(z\pm \mathrm{})0.`$ On separatrix

$$I=\frac{1}{2\pi }_{\mathrm{}}^{\mathrm{}}(du/dz)^2𝑑z=I_1=const,\frac{dI}{dz}=0,$$

where $`u(z)`$ is defined by equality(4).

Let’s analyse sense a variable angle for the description stationary lonely waves. In case of stationary periodic oscillations variable angle describes phase of oscillations, that is complete angle on which the system an initial situation has deviated for an interval time from the moment of a beginning of oscillations. By analogy it is possible to assume, that in case of stationary lonely waves the variable angle will be to describe distance, on which the wave from has left initial situation and complete derivative of a angle is speed of a wave:

$$\frac{d\mathrm{\Theta }}{dz}=v$$

Thus in case of dynamics such as a lonely stationary wave the Korteveg - de Vriz equation can be transformed to system of the equations in a variable action - angle:

$$\frac{dI}{dz}=0,\frac{d\mathrm{\Theta }}{dz}=v,I=\frac{1}{2\pi }_{\mathrm{}}^{\mathrm{}}(du/dz)^2𝑑z,$$

where $`z=xvt,u(z\pm \mathrm{})0.`$ The speed $`v`$ is any real number also is determined by the initial conditions and parameters of the equation (2).

3. The sin-Gordon equation

$$\frac{^2u}{t^2}+\mathrm{sin}u=\frac{^2u}{x^2}.$$
$`(5)`$
Through substitution such as a running wave $`u(x,t)=u(z)=u(xvt),v=const`$ it can be transformed to the ordinary differential equation

$$\frac{d^2u}{dz^2}+(v^21)^1\mathrm{sin}u=0,$$
$`(6)`$
which is hamiltonian system with canonical variable $`(u,du/dt)`$. To the solution as lonely waves of the sin-Gordon equation corresponds solution as top or bottom halfloop of separatrix (fig. 2) of the equations (6):

$$(tophalfloop):u(z)=4arctg\mathrm{exp}[z(1v^2)^{1/2}],$$

$$u(z\mathrm{})0,u(z+\mathrm{})2\pi .$$

Value of action is equal

$$I=\frac{1}{2\pi }_{\mathrm{}}^{\mathrm{}}(du/dz)^2𝑑z=I_2=const,$$

and the equation (5) will be transformed to a kind

$$\frac{dI}{dz}=0,\frac{d\mathrm{\Theta }}{dz}=v,$$

where $`u(z\mathrm{})0,u(z+\mathrm{})2\pi ,z=xvt.`$ The speed $`v`$ is determined by the initial conditions and parameters of equation(5).

4. The Kolmogorov-Petrovsky-Piskunov equation.

$$\frac{u}{t}=D\frac{^2u}{x^2}+ku(1u).$$
$`(7)`$
By substitution such as a running wave $`u(x,t)=u(z)=u(xvt),v=const`$ it can be transformed to the ordinary differential equation

$$D\frac{d^2u}{dz^2}+v\frac{du}{dz}+ku(1u)=0,$$
$`(8)`$
To the solution such as a running wave of the equation (7) there corresponds the solution of a type halfloop of separatrix (fig. 3) equation(8) :

$$u(z)=(1+\mathrm{exp}(az))^2,a=\pm \sqrt{k/(6D)},v=5aD$$

with the boundary conditions $`u(z\mathrm{})0,u(z+\mathrm{})1`$. Value of action is equal

$$I=\frac{1}{2\pi }_{\mathrm{}}^{\mathrm{}}(du/dz)^2𝑑z=I_3=const,$$

and equation (7) will be transformed to a kind

$$\frac{dI}{dz}=0,\frac{d\mathrm{\Theta }}{dz}=v=\pm \sqrt{\frac{25kD}{6}}.$$

5. The Burgers equatian

$$\frac{u}{t}+u\frac{u}{x}=D\frac{^2u}{x^2}.$$
$`(9)`$
By substitution such as a running wave $`u(x,t)=u(z)=u(xvt),v=const`$ it can be transformed to the ordinary differential equation, which under boundary conditions $`u(z\mathrm{})u_1,u(z\mathrm{})u_2,u_1<u<u_2`$ has the solution :

$$u(x,t)=u_1+\frac{u_2u_1}{1+\mathrm{exp}(0.5(u_2u_1)(xvt)/D)},v=\frac{u_1+u_2}{2}.$$

Value of action is equal

$$I=\frac{1}{2\pi }_{\mathrm{}}^{\mathrm{}}(du/dz)^2𝑑z=I_4=const,$$

and equation (9) will be transformed to a kind

$$\frac{dI}{dz}=0,\frac{d\mathrm{\Theta }}{dz}=v=\frac{u_1+u_2}{2}.$$

1. Landau L.D.,Lifshitz E.M. Mechanics.– Moscow: Nauka, 1965. – 204p. (in Russian)
2. Zaslavsky G.M., Sagdeev R.Z. Introduction in nonlinear physics.– Moscow: Nauka, 1988. – 368p.(in Russian)
3. Takhtadzhian L.A., Faddeev L.D. The hamilton approach in the soliton theory.–Moscow: Nauka, 1986. – 528p.(in Russian)
4. Gudkov V.V. The solutions such as a lonely wave for two-component reaction-diffusion systems // Journal of calculus mathematics and mathematical physics – 1995. – 35, 4. – p.615 – 623. (in Russian)


text:
# Cosmological constraints from the CMB and Ly-𝛼 forest revisited

## 1 Introduction

Over the past several years we have seen the gradual emergence of a standard cosmological model. We seem to live in a universe dominated by dark energy and dark matter, with a small contribution from baryons. The universe is close to spatially flat and has adiabatic Gaussian initial conditions, consistent with inflation. This picture is confirmed by a range of observations, especially those of the cosmic microwave background (CMB) anisotropies. The latest and most important confirmation has been recently reported by the WMAP satellite (Spergel et al., 2003).

Given that the classical cosmological parameters and the density content of the universe are now gradually being settled the focus is shifting towards other cosmological tests that could reveal important information on the nature of the early universe and its creation. Among these is the amplitude and shape of the power spectrum of the primordial fluctuations. It can be constrained both by the CMB and other probes of large scale structure. Combining different data sets that cover a large range in scale is particularly powerful. Of the current cosmological probes, the Ly-$`\alpha `$ forest – the absorption observed in quasar spectra by neutral hydrogen in the intergalactic medium (hereafter IGM) – has the potential to give the most precise information on small scales.

For this reason, the WMAP team considered Ly-$`\alpha `$ forest constraints in combination with CMB and galaxy clustering constraints to gain better leverage on cosmological parameters. The WMAP data alone are passably well fit by an inflationary CDM model with scale invariant spectrum $`n=1`$. When combined with ACBAR, CBI and 2dFGRS the spectrum is pulled slightly towards $`n<1`$ at $`k=0.05`$/Mpc and $`dn/d\mathrm{ln}k<0`$. However, the evidence for running of the spectral index is only at the 1.3$`\sigma `$ level. When the data are combined with Ly-$`\alpha `$ forest constraints the statistical significance of both of these results is increased to 2-$`\sigma `$. The primary reason for this is that in the WMAP analysis of Ly-$`\alpha `$ forest the preferred slope at $`k0.3`$ Mpc is $`n0.8`$. A running spectral index at the level of $`dn/d\mathrm{ln}k=0.03`$ would have significant implications for inflationary models. Here we will argue that the best estimate of the matter power spectrum on Ly-$`\alpha `$ forest scales is higher in amplitude and slope than the WMAP analysis and that the uncertainty in the amplitude and slope of this power spectrum is larger than their estimate. Both of these changes weaken the case for a running spectral index and indeed make a scale-invariant $`n=1`$ model appear to be a good fit to current CMB and Ly-$`\alpha `$ forest data.

Ly-$`\alpha `$ forest observations and constraints on cosmology have been explored by several groups in the past after the pioneering work by Croft et al. (1998). On the observational side the two most recent analyses are those by Croft et al. (2002), hereafter C02, and McDonald et al. (2000), hereafter M00. The two groups obtain results for the flux power spectrum, $`P_F(k)`$, in agreement with each other within the errors. In order to compare directly to the WMAP analysis we will only use C02 in this study. Both of these papers also explored theoretical implications. Additional recent theoretical analyses have been performed by Gnedin & Hamilton (2002), hereafter GH, and Zaldarriaga et al. (2001), hereafter ZSH. There are however significant discrepancies among them. For example, using a grid of PM simulations as opposed to direct inversion ZSH show that the errors in C02 and GH may have been underestimated. Another apparent discrepancy is the different scaling of the linear amplitude of the power spectrum with the mean flux in C02 (equation 12) and GH (equation 8): the latter finds almost a factor of 5 weaker dependence relative to the former. Yet another apparent discrepancy is the comparison between the C02 fit and the WMAP reanalysis of the GH results (Verde et al., 2003). While C02 conclude that a scale invariant $`n1`$ model fits the data for $`\mathrm{\Omega }_m0.3`$ and $`h0.7`$, the WMAP team uses the GH analysis of the same data (but the C02 normalization uncertainty and expanded small-scale errors) to conclude that the Ly-$`\alpha `$ forest requires a shallow, $`n0.8`$ slope on the scales probed by it (note that we are not referring to the overall slope from the combined analysis of WMAP, just the Ly-$`\alpha `$ forest portion of it, see figure 1).

We will examine these differences in more detail below, here we highlight the most relevant theoretical issues:

1) Coverage of cosmological models: the relation between $`P_F(k)`$ and the 3-d linear theory mass power spectrum, $`P_L(k)`$, is non-linear and model dependent, i.e., it has the completely general form $`P_F(k)=f[P_L(k)]`$. One must use cosmological simulations to connect the two. One cannot assume that their relation from one cosmological model applies to other models (at the level of accuracy needed for the present data) without verifying it with simulations. A grid of simulations must be built to cover the parameter space of interest. Some of the different scalings found in the literature may be simply due to expansion around a different fiducial model.

2) Treatment of nuisance parameters, such as the temperature-density relation of the gas in the IGM and the mean transmitted flux, $`\overline{F}(z)=\mathrm{exp}(\tau )`$: as emphasized by C02, the inferred amplitude of the matter power spectrum is sensitive to the value of $`\overline{F}`$. We will argue below that both the mean value and the error bar on $`\overline{F}`$ used by C02 were too low. Furthermore, the nuisance parameters couple nonlinearly to the power spectrum and cannot be modeled as an overall calibration factor multiplying the inferred $`P_L(k)`$. Specifically, a change in $`\overline{F}`$ is not degenerate only with the overall amplitude of $`P_L(k)`$ but also with its slope. This has been emphasized previously by ZSH and can be seen in figure 16 of C02. However, both C02 and GH model the influence of $`\overline{F}`$ only as an overall calibration factor multiplying the inferred $`P_L(k)`$, ignoring its impact on the shape.

3) Care with numerical details: the inference of the matter power spectrum from $`P_F(k)`$ relies on numerical simulations. Previous investigations include some tests of the validity of the approximate semi-analytic descriptions of the IGM used in these simulations and some investigations of the influence of numerical resolution and box size. However, these tests do not demonstrate numerical convergence of the results at the level of precision that is of interest, given the quality of the flux power spectrum measurements themselves. The numerical simulations used to interpret $`P_F(k)`$ in previous analyses were not tested for convergence of the final results with resolution and box-size. Similarly, GH and ZSH use collisionless particle-mesh simulations combined with approximate semi-analytic descriptions of the gas instead of fully hydrodynamic simulations, without quantitative tests of the accuracy of the approximations.

The goal of this paper is to investigate the cosmological ramifications of a more reliable conversion between the measured flux power spectrum and the matter power spectrum. Of the three points mentioned above, all three are significant, but the combination of items one and two proves to be the most important for the current data sample.

## 2 Comparison with previous analyses

In the standard picture of the Ly-$`\alpha `$ forest the gas in the IGM is in ionization equilibrium. The rate of ionization by the UV background balances the rate of recombination of protons and electrons. The recombination rate depends on the temperature of the gas, which is a function of the gas density. The temperature-density relation can be parameterized by an amplitude, $`T_0`$, and a slope $`\gamma 1=d\mathrm{ln}T/d\mathrm{ln}\rho `$. The uncertainties in the intensity of the UV background, the mean baryon density, and other parameters that set the normalization of the relation between optical depth and density can be combined into one parameter: the mean transmitted flux, $`\overline{F}(z)`$. These parameters of the gas model, $`T_0`$, $`\gamma 1`$, and $`\overline{F}`$, must be marginalized over when computing constraints on cosmology.

In observationally favored models, the Universe is effectively Einstein-de Sitter at $`z>2`$, so the cosmology information relevant to the Ly-$`\alpha `$ forest is completely contained within $`P_L(k)`$ measured in velocity units. We parameterize the linear power spectrum by its amplitude, $`\mathrm{\Delta }^2(k_p)k_p^3P_L(k_p)/2\pi ^2`$, its effective slope, $`n_{\mathrm{eff}}(k_p)d\mathrm{ln}P_L/d\mathrm{ln}k|_{k_p}`$, and the effective running of the slope, $`dn_{\mathrm{eff}}/d\mathrm{ln}k|_{k_p}`$, where $`k_p=0.03`$ s/km is the C02 pivot point.

Rather than attempting to invert $`P_F(k)`$ to obtain the matter power spectrum we compare the theoretical $`P_F(k)`$ directly to the observed one. The advantage of this approach is that we can compute $`\chi ^2`$ from the data without worrying about complicated window functions and covariances between the data points (there will still be some covariances between the $`P_F(k)`$ points, which are not given by C02, but simulations indicate that they will not be large on the relevant scales).

For our present analysis we use a likelihood function module based on the C02 data and the library of simulations described in McDonald et al. (2003). These simulations cover the plausibly allowed range of $`\overline{F}`$, $`T_0`$, $`\gamma 1`$, $`\mathrm{\Delta }^2`$ $`n_{\mathrm{eff}}`$, and $`dn_{\mathrm{eff}}/d\mathrm{ln}k`$. Simulations with several box and grid sizes are used to guarantee convergence at 1% level, which is verified by detailed convergence studies on smaller box simulations. The grid is based on hydro-particle mesh simulations (Gnedin & Hui 1998; hereafter HPM), but these are explicitly calibrated using fully hydrodynamic simulations (Cen et al., 1994, 2002). The simulation results are combined in an interpolation code that produces $`P_F(k)`$ for any relatively smooth (CDM-like) input $`P_L(k)`$, $`\overline{F}`$, $`T_0`$, and $`\gamma 1`$.

We start by comparing C02, GH, and GH as interpreted by Verde et al. (2003) to each other. The original C02 result for the amplitude and slope of $`P_L(k_p=0.03\mathrm{s}/\mathrm{km})`$ is plotted as the large filled square with error bars in figure 1(a). Our fit to the points in Table 4 of C02 is plotted as the large open square with no error bars (some, but not all, of the discrepancy can be explained by our linearization of the fit using $`\mathrm{ln}P`$ vs. $`\mathrm{ln}k`$). C02 used a pure power law in their fit, and chose the pivot point to make the error bars on the slope and amplitude independent. We perform the fit using a $`\mathrm{\Lambda }`$CDM transfer function shape, still using the power law free parameters, and plot the surprisingly different result as the open triangle in figure 1(a). We suppress the error bars on the amplitude for this and subsequent fits to the C02 or GH points because they are generally similar in size to the errors on the original C02 point. The difference in the form of the fit begins to explain the smaller $`n_{eff}`$ implied by the WMAP analysis. Our identical fit to the points in Table 1 of GH produces the still smaller $`n_{eff}`$ represented by the small open square in figure 1(a). Verde et al. (2003) expanded the errors on the last 3 points to bring C02 and GH into agreement on these points within 1-$`\sigma `$. We show the results of fits using this prescription as the open pentagon and hexagon (for C02 and GH, respectively). Ultimately, the agreement between C02 and GH is not bad, but not perfect.

Our version of the constraint is shown in figure 1(a) by the filled square for the best fitting point and the solid, 68% contour for the error. This fit was performed assuming $`\overline{F}=0.705\pm 0.012`$ to match the C02 value (GH discuss a larger error bar but this only affects the error on the amplitude – WMAP effectively used the C02 error). We will argue in Section 3 that this value and error bar are both too small. Our amplitude is 20% smaller than the GH amplitude, while our slope is very similar. We disagree on the shape of the error contours – the GH errors on $`\mathrm{\Delta }^2`$ and $`n_{eff}`$ are uncorrelated, while our contour shows significant correlation. The shape of our error contours is in a good agreement with those in ZSH, which also show a significant correlation between the slope and the amplitude. It also appears to agree with figure 16 of C02, although they did not bring this point out in their discussion of the $`P_L(k)`$ errors. The errors one finds from a direct fit to the C02 or GH points are too small, but the expansion of the errors by Verde et al. (2003) appears to have produced reasonable results.

What is the reason for the disagreement between our central value, GH, and C02? We find that resolution and box size effects go in the right direction to explain the disagreement. GH used 20 Mpc/h simulations with $`256^3`$ particles, while the resolution used by McDonald et al. (2003) is a factor of two better than this (see also McDonald (2001) and Meiksin & White (2001)). When we degrade our resolution to match GH we obtain the filled triangle and dashed contour in figure 1(a), with the increase in inferred slope and amplitude slightly over-shooting the GH result. C02 used simulations with another factor of two poorer mass resolution.

We also show the result of removing the hydrodynamic correction (the difference between hydrodynamic simulations and HPM simulations) that McDonald et al. (2003) (see also Mandelbaum et al. (2003)) apply to the HPM simulations (filled hexagon and dotted contour). This has a comparable effect to the resolution and works in the opposite direction (note that this is only true for this specific choice of parameters). In the next section we find that the errors caused by these numerical details are insignificant compared to the current overall uncertainties, but they will become significant with future data sets.

## 3 Mean absorption

There are 3 nuisance parameters we include in our simulations: mean transmitted flux, $`\overline{F}`$, mean temperature, $`T_0`$, and the slope of the temperature density relation, $`\gamma 1`$ (we note that hydrodynamical simulations give results very close to the power law form). Among the nuisance parameters $`\overline{F}`$ has the largest effect, while the temperature-density relation leads to effects that can be neglected in the current discussion. There is considerable uncertainty in the value of $`\overline{F}(z)`$ \[often transformed to an effective mean optical depth, $`\overline{\tau }_{eff}=\mathrm{ln}(\overline{F})`$\]. There are two main approaches in the literature that attempt to determine it directly. The method pioneered by Press et al. (1993), hereafter PRS, uses low resolution spectra and assumes an extrapolation of the quasar continuum from the red side of the Ly-$`\alpha `$ emission line. They give $`\overline{\tau }_{eff}=A(1+z)^{g+1}`$ with $`g=2.46\pm 0.37`$ and $`A=0.01750.0056g\pm 0.0002`$. Ignoring the errors one finds $`\overline{\tau }_{eff}=0.35`$ (here and in the following all the values are reported at $`z=2.72`$, the central value for the C02 data). However, assuming the probability distributions for $`A`$ and $`g`$ are Gaussian one finds $`\overline{\tau }_{eff}=0.29\pm 0.14`$. This value and error estimate appears to be inconsistent with their figure 4, so it is not clear which to use. Note that C02 quote $`\overline{\tau }_{eff}=0.35\pm 0.018`$ and GH give $`\overline{\tau }_{eff}=0.35_{0.034}^{+0.051}`$. Both of these, especially the former, have significantly smaller errors than one obtains from the original expression by PRS, but are closer (especially the latter) to a “by eye” estimate from figure 4 of PRS (note, however, that it is unclear how the band in PRS figure 4 was determined).

A more recent analysis by Bernardi et al. (2003) uses a very similar method to PRS and applies it to a much larger SDSS sample, consisting of around 1000 quasars in the relevant redshift range. They find a rather similar result $`\overline{\tau }_{eff}0.35`$. While formal error bars are not quoted they appear to be rather small, although the fact that the evolution they find is not very smooth complicates the error estimate, since one must be careful to match the redshift distribution to that of the C02 sample.

The main systematic uncertainty in the PRS and Bernardi et al. (2003) methods is the reliability of the continuum extrapolation: Bernardi et al. (2003) assume that the continuum power-law found on the red side of the Ly-$`\alpha `$ emission line extends to the blue side, while PRS assume that the formula $`A\lambda +B\lambda ^{1/2}`$ can be used for this extrapolation. In a recent analysis of low redshift HST quasars (for which the absorption is much less significant in the Ly-$`\alpha `$ forest range) Telfer et al. (2002) find that there is a clear break in the slope close to the Ly-$`\alpha `$ emission line, $`\lambda 12001300\AA `$. The change in the slope is around one (see their figure 4 and table 1). This appears to produce a minimum 0.05 underestimate of $`\overline{F}`$ in the Ly-$`\alpha `$ forest region if one uses the PRS or Bernardi et al. (2003) method. In this case instead of $`\overline{F}=0.70`$ one should use $`\overline{F}=0.75`$.

A different local continuum fitting method has been applied by Rauch et al. (1997) and M00 to high resolution HIRES spectra, which have high signal to noise ratio. In this method one locally estimates the continuum using the regions where there is no apparent absorption. This is done by attempting to identify unabsorbed regions within the forest and connecting them with a smooth curve. The main uncertainty in this method is the reliability of the local continuum estimation, which would tend to overestimate $`\overline{F}`$ if there is some absorption everywhere. This method improves at low redshifts where the absorbers become rarer and the voids empty of neutral hydrogen can be identified more easily. However, the number of QSOs analyzed was rather small, so the redshift evolution was only coarsely determined. Interpolating M00 to $`z=2.72`$ we find $`\overline{F}=0.742\pm 0.017`$, or $`\overline{\tau }_{eff}=0.298\pm 0.023`$, where the error is statistical only based on bootstrap resampling. This result is higher than the PRS value as given by C02 and GH. This was interpreted by C02 as a sign of deficiency in the local continuum fitting method. On the other hand, the two values come into a close agreement if a 0.05 correction based on the Telfer et al. (2002) results is applied, arguing against the idea that the local continuum fitting method has a significant bias.

Two other tests suggest that there is no large bias in the M00 $`\overline{F}(z)`$ estimate: First, to test the idea that the local continuum method is biased by a lack of unabsorbed regions, M00 determined the mean value of the minimum absorption in $`10h^1`$Mpc chunks of spectra from a hydrodynamic simulation. The offset, interpolated to $`z=2.72`$, was only $`\mathrm{\Delta }\overline{F}=0.01`$, which should represent an upper limit on the bias. Second, we recently analyzed a sample of 15000 QSO spectra from the Sloan Digital Sky Survey to determine self-consistently the evolution of $`\overline{F}(z)`$ with redshift, the composite QSO spectrum and the principal components of the deviations from the mean composite (McDonald et al. 2003, in preparation). Since we do not assume anything about the shape of the continuum we can only determine $`\overline{F}(z)`$ as a function of redshift up to an overall constant, which is degenerate with the QSO shape. We find that the redshift evolution of M00 agrees well with this analysis within the errors, suggesting again that the systematic errors in the local continuum method are not large. If there was a bias from the local continuum fitting, one would expect the error to increase with redshift due to the increase in the mean absorption. That continuum extrapolation method of PRS may lead to an underestimate of $`\overline{F}`$ has also been pointed out by Kim et al. (2001) and Meiksin et al. (2001).

We should mention that C02 also present the flux filling factor statistic, which supports the lower value of $`\overline{F}`$. This is a statistic based on the unsmoothed data and is sensitive to the smallest structure in the forest. As such it is probably sensitive to the resolution and small scale physics details in the simulations, as well as details of the noise distribution. Another promising method to determine the mean flux indirectly may be offered by the bispectrum analysis, which concentrates on the large scales where both simulation resolution and noise properties are less important (Mandelbaum et al., 2003).

Given the current situation it seems clear that using $`\overline{F}=0.705\pm 0.012`$ underestimates the error and probably the amplitude and that a more conservative treatment is needed. Here we will adopt the value $`\overline{F}=0.742\pm 0.027`$. We have slightly expanded the errors relative to M00 to account for the uncertainties in the local continuum method, the redshift evolution, the possibility of imperfect removal of metal absorption by M00, and the effect of damped Ly-$`\alpha `$ systems. While we believe this value represents a more realistic estimate, we will also show below the results assuming $`\overline{F}=0.705`$ but with expanded errors to more realistically account for the current uncertainties.

Figure 1(b) shows the change in the amplitude and slope of the inferred linear power at the pivot point if one uses different values for $`\overline{F}`$ or for its error. We show both the best fitted value and the corresponding 68% error contours. The main effect comes from changing $`\overline{F}`$ from 0.705 to 0.742, even if we keep the errors unchanged at 0.012. We see that this changes the best fit amplitude by almost a factor of 2 and the slope by 0.2. The effect on the amplitude is much larger than the GH estimate, but closer to the C02 estimate (we remind the reader here that the error estimates for the mean flux were smaller in C02 than in GH, making their final estimates comparable to each other and significantly smaller than our estimate). As discussed above, a change in $`\overline{F}`$ does not correspond to a simple rescaling of the overall amplitude of the matter power spectrum. One can see how the error contours really explode in the direction of large $`\mathrm{\Delta }^2`$ and large $`n_{eff}`$, probably a consequence of the fluctuations becoming more nonlinear. We note in this context that there are competing effects when one increases the amplitude of fluctuations: while density fluctuations increase so do velocities and the corresponding suppression of power on small scales (“fingers of god” effect). As a result, the flux power spectrum can go up (on large scales) or down (on small scales), with the zero crossing not too different from the pivot point of the current data. The actual dependence of the flux power amplitude on the linear amplitude is thus rather sensitive to the range of scales covered by the data and the model around which one studies the dependence. This effect probably explains some of the differences found in the scalings between the linear amplitude and the mean flux. It highlights the need to use a grid of simulations that covers the parameter space of interest.

In addition to the change in the mean value we also investigated the effects of increase in the error estimate. If we use $`\overline{F}=0.705\pm 0.027`$ the 68% contour again expands significantly (figure 1b). If we use $`\overline{F}=0.742\pm 0.027`$, our current best estimate, the error contours expand relative to $`\overline{F}=0.742\pm 0.012`$, although the effect is less dramatic. The change in $`\overline{F}`$ moves the points and error contours along a degeneracy line diagonal in the $`\mathrm{\Delta }^2`$-$`n_{\mathrm{eff}}`$ plane. Note that one cannot parameterize the error contours with a Gaussian form.

## 4 Combined CMB-Ly-$`\alpha `$ forest analysis

To assess the effects of our improved treatment we present a joint WMAP+CBI+ACBAR (“WMAPext”) +Ly-$`\alpha `$ forest analysis (Verde et al., 2003; Mason et al., 2002; Kuo et al., 2002), which can be compared to the WMAP results (Spergel et al., 2003; Peiris et al., 2003). While the WMAP team also included the 2dFGRS galaxy clustering results we have chosen not to do so in the present analysis. The main reason is that the 2dFGRS results do not significantly strengthen the significance of the results on the primordial power spectrum. While a joint analysis with the Ly-$`\alpha `$ forest gives a 2-$`\sigma `$ indication of $`n<1`$ and $`dn/d\mathrm{ln}k<0`$, the result with 2dF is actually less significant than the result from the CMB alone and both $`n=1`$ and $`dn/d\mathrm{ln}k=0`$ are statistically acceptable at the 1.5-$`\sigma `$ level. In addition, the galaxy power spectrum is measured at low redshift, so one must include growth factor effects due to the possible nonstandard dark energy component. Finally, there remain concerns about the accuracy of the linear bias and redshift distortion assumptions on scales used in the 2dF analysis, as well as the remaining effects of luminosity bias.

Our approach to parameter estimation is a standard one. We run CMBFAST (Seljak & Zaldarriaga, 1996) to generate both the CMB power spectrum and the matter power spectrum at $`z=2.72`$. We use the former to obtain the CMB $`\chi ^2`$. We interpolate the latter onto the grid of simulations to obtain $`\chi ^2`$ the for Ly-$`\alpha `$ forest, marginalizing over all the nuisance parameters ($`\overline{F}`$, $`T_0`$, and $`\gamma 1`$). We generate a Monte Carlo Markov chain (Christensen & Meyer, 2001) using the combined $`\chi ^2`$. We obtain a sequence of chain elements that sample the probability distribution in the space of cosmological parameters. We ran several chains both with and without tensors. We verified that we obtain results similar to those reported by Spergel et al. (2003) using the CMB data only.

It is instructive to look at the constraints in the $`\mathrm{\Delta }^2`$-$`n_{\mathrm{eff}}`$ plane at the $`k=0.03`$ s/km pivot discussed before. These are shown in figure 2 together with our Ly-$`\alpha `$ contours. The CMB data define a degeneracy line in $`\mathrm{\Delta }^2`$ and $`n_{\mathrm{eff}}`$, which is essentially determined by the curvature in the primordial power spectrum: low $`\mathrm{\Delta }^2`$ and $`n_{\mathrm{eff}}`$ indicates a very negative curvature, while for high values of $`\mathrm{\Delta }^2`$ and $`n_{\mathrm{eff}}`$ one has $`dn/d\mathrm{ln}k>0`$. Note that this degeneracy is very similar to the $`\overline{F}`$ degeneracy in the Ly-$`\alpha `$ forest. The filled triangles in figure 2 show the models produced by the CMB only chain with $`dn/d\mathrm{ln}k>0`$. One can see that while these models are between the 68% and 95% contours for the CMB, they are inside 68% for the Ly-$`\alpha `$ forest. In contrast, these models are 2-$`\sigma `$ away from the Ly-$`\alpha `$ constraint as used by the WMAP team (with or without tensors). The Ly-$`\alpha `$ constraint used by the WMAP team reinforces the slight preference for negative $`dn/d\mathrm{ln}k`$ that appears in the CMB data alone. Our reanalysis of the Lya forest, by contrast, pulls away from the direction of the best-fit CMB-only model towards $`dn/d\mathrm{ln}k0`$.

We ran Markov Chains with a combined WMAPext+Ly-$`\alpha `$ analysis with and without tensors (we fix the tensor slope to $`T/S=8n_T`$). We only focus on the parameters that may be affected by our reanalysis (the primordial power spectrum and tensors) and we emphasize that the other constraints as presented by WMAP remain unchanged. The MC chain with tensors cannot be used to infer whether the data require running of the slope. This is because we find the running of the slope to be strongly correlated with the tensors, in such a way that a larger tensor contribution requires more negative running. This is not surprising, since negative running reduces power on large scales (compared to no running), which can then be filled in by tensors. It however suggests that any one-dimensional distribution of $`dn/d\mathrm{ln}k`$ will depend on the assumed prior for $`T/S`$ and that positive $`dn/d\mathrm{ln}k`$ may appear unlikely only because of the bound $`T/S>0`$. In the limit of a perfect degeneracy between the two parameters and assuming a uniform prior on $`T/S>0`$ the probability for $`dn/d\mathrm{ln}k>0`$ simply decreases with the assumed upper cutoff on $`T/S`$. This means that adding two or more additional parameters when they are not required by the data can lead to misleading results, especially if only one-dimensional projections are used in interpretation. One way to address whether this is an issue is to compare the best $`\chi ^2`$ for models with and without a set of parameters one wishes to test the data against. In the present case this reveals the success of the simplest power law scale invariant model with no tensors ($`T/S=0`$, $`n=1`$ and $`dn/d\mathrm{ln}k=0`$). The best fitted model has $`\chi ^2=1449`$ for the combined data, while the best fitted model without restrictions on tensors, slope or running in our chains has $`\chi ^2=1445`$ (for the Ly-$`\alpha `$ forest the $`\chi ^2`$ is around 6-7 for 9 effective degrees of freedom, indicating a good fit to the data). The difference is thus only $`\mathrm{\Delta }\chi ^2=4`$ for effectively 3 degrees of freedom, corresponding to close to 68% confidence level. Adding these 3 degrees of freedom thus hardly improves the fit at all! If we fix $`T/S=0`$ we find that the no running model is within the 68% contours, with about 1/3 of all chain elements having $`dn/d\mathrm{ln}k>0`$. We also find $`n=0.98\pm 0.03`$. This should be compared to the WMAP results where both $`n=1`$ and $`dn/d\mathrm{ln}k=0`$ were excluded at the (roughly) 2-sigma level in the absence of tensors (Spergel et al., 2003) (see table 8 of that paper; note that $`n=1`$ was allowed if tensors were included, and that the correlation between the errors on $`n`$ and $`dn/d\mathrm{ln}k`$, which affects the precise level of confidence for the combined result, was not given). Our re-analysis thus reduces the statistical significance of the WMAP result on these two parameters. While we did not perform the combined analysis with 2dF it seems likely that with the expanded errors the addition of Ly-$`\alpha `$ does not improve the constraints, except for eliminating very strong runnings with $`dn/d\mathrm{ln}k<0.05`$.

To summarize, we use the simulations described in McDonald et al. (2003) to reanalyze the current Ly-$`\alpha `$ forest observations. Our results are based on hundreds of simulations that cover the range of parameter space needed with sufficient dynamic range. We compare simulations directly to the data rather than performing an inversion from the flux power spectrum to the linear power spectrum. We also emphasize the importance of external constraints such as the mean flux decrement, which is still poorly determined and can lead to a significant expansion of the errors on the cosmological constraints. The degeneracy direction due to the uncertainty in the mean flux is similar to that from the CMB data. Above all, we argue that previous analyses used an error bar on mean flux decrement that is too small, and probably a value that is too low, and that better estimates of it and its uncertainty, combined with a grid of simulations that fully covers parameter space, bring the Ly-$`\alpha `$ forest data into better agreement with a scale-invariant model. We find that at the moment the combined CMB+Ly-$`\alpha `$ forest data do not rule out the simplest $`n=1`$, $`T/S=0`$ and $`dn/d\mathrm{ln}k=0`$ model.

We thank L. Verde and especially D. Weinberg for useful comments which helped improve the manuscript. We thank N. Gnedin for the HPM code. US thanks L. Page for encouragement to write this up. This work was supported by NASA, NSF, Packard and Sloan Foundation.


text:
# Classical and quantum communication without a shared reference frame

(7 July 2003)

## Abstract

We show that communication without a shared reference frame is possible using entangled states. Both classical and quantum information can be communicated with perfect fidelity without a shared reference frame at a rate that asymptotically approaches one classical bit or one encoded qubit per transmitted qubit. We present an optical scheme to communicate classical bits without a shared reference frame using entangled photon pairs and linear optical Bell state measurements.

Quantum physics allows for powerful new communication tasks that are not possible classically, such as secure communication BB84  and entanglement-enhanced classical communication Mac02 . In investigations of these and other communication tasks, considerable effort has been devoted to identifying the *physical* resources that are required for their implementation. It is generally presumed, at least implicitly, that a shared reference frame (SRF) between the communicating parties is such a resource, with the precise nature of the reference frame being dictated by the particular physical systems involved. For example, if the sender (Alice) and receiver (Bob) are communicating via spin-1/2 systems, it is generally presumed that they must share a reference frame for spatial orientation so that they may prepare and measure spin components relative to this frame. Despite the ubiquity of this presumption, we shall be asking whether it is *necessitated* by the laws of quantum physics.

This question is clearly of interest for pragmatic reasons. Establishing a SRF between two parties requires communication via a channel that is capable of transmitting some “physical” information (such as spatial orientation). Establishing a *perfect* SRF requires infinite communication (i.e., transmitting a system with an infinite-dimensional Hilbert space, or an infinite number of systems with finite-dimensional Hilbert spaces Per01 ; Per01b .) Moreover, any finite (i.e., imperfect) SRF must be treated quantum mechanically and thus inevitably suffers disturbances during measurements, causing it to degrade. Finally, we note that shared prior entanglement, a valuable resource in distributed quantum information processing, can be consumed to establish SRFs tez1 ; Joz00 .

In addition to these pragmatic issues, the presumed necessity of SRFs also touches upon a number of more foundational questions in quantum mechanics. For instance, it has been argued dickson  that the physical nature of SRFs is the key issue in Bohr’s reply to Einstein, Podolsky and Rosen. In this context, it is interesting that all currently proposed schemes for violating Bell inequalities presume the existence of a SRF – the results presented here indicate that this presumption is in fact unnecessary.

In this letter, we show that both classical and quantum communication can be achieved *without* first establishing a SRF by using entangled states of multiple qubits. We explicitly describe a scheme that employs two qubits to communicate a single classical bit of information, and a scheme that uses four qubits to transmit an encoded “logical” qubit. In both schemes, the communication is achieved with perfect fidelity. (Note that, in contrast, any scheme that attempts to establish a SRF first, using a finite amount of communication, will necessarily be subject to errors.) We present the optimal schemes for communicating classical and quantum information with perfect fidelity given $`N`$ transmitted qubits, and we prove that communication of one classical bit per transmitted qubit or one logical qubit per transmitted qubit can be achieved asymptotically. As an explicit example of the practicality of our scheme for classical communication without a SRF, we propose a feasible experiment using existing optical technology to communicate one classical bit of information per entangled photon pair.

Our communication scenario consists of two parties that have access to a quantum channel but do not possess a SRF. For simplicity, we consider a noiseless channel that transmits qubits (our results can be extended to noisy channels or higher-dimensional systems). Such a channel defines an isomorphism between Alice’s and Bob’s local experimental operations. Specifically, representing Alice’s experimental operations using one qubit Hilbert space and Bob’s using another, the isomorphism is given by a unitary map $`R(\mathrm{\Omega })`$, $`\mathrm{\Omega }`$ SU(2) between them. We define the lack of a SRF as a lack of any knowledge of this isomorphism; i.e., a lack of any knowledge of $`\mathrm{\Omega }`$. If Alice prepares a qubit in the state $`\rho `$ and transmits it to Bob, he represents the state of this received qubit as a mixed density operator

$$_1(\rho )=d\mathrm{\Omega }R(\mathrm{\Omega })\rho R^{}(\mathrm{\Omega })=\frac{1}{2}I,$$
(1)
obtained by averaging over all possible isomorphisms, i.e., all unitary maps $`R(\mathrm{\Omega })`$, $`\mathrm{\Omega }`$ SU(2). (Here, $`\mathrm{d}\mathrm{\Omega }`$ is the SU(2)-invariant measure.) Thus, without a SRF, Alice cannot communicate any information to Bob using only a single qubit.

However, if Alice chooses to send more than one qubit to Bob, some information *can* be transmitted because the relative state of the qubits carries information regardless of the existence of a SRF. For instance, if Alice prepares two qubits in the state $`\rho `$, Bob describes this same pair of qubits by the state that results by application of the superoperator

$$_2(\rho )=d\mathrm{\Omega }R_1(\mathrm{\Omega })R_2(\mathrm{\Omega })\rho R_1^{}(\mathrm{\Omega })R_2^{}(\mathrm{\Omega }).$$
(2)
Note that this two-qubit superoperator does not average over independent transformations for each qubit; instead, it averages over a single qubit transformation $`\mathrm{\Omega }`$ SU(2) applied identically to both qubits.

Consider the following example where Alice encodes a single classical bit $`b`$ by transmiting two qubits: for $`b=0`$, Alice sends parallel spins ($`|0_1|0_2`$), and for $`b=1`$ she sends anti-parallel spins ($`|0_1|1_2`$). Using his optimal measurement Hel76 , Bob can correctly estimate $`b`$ with probability $`3/4`$. Thus, with this scheme, *some* information about Alice’s bit is transmitted without a SRF, but some is lost.

However, Alice need not send product states as in the above example. As with the problem of establishing a shared direction Per01  or Cartesian frame Per01b , entanglement between qubits provides an advantage. To determine which (possibly entangled) states may allow for optimal communication, we note that the tensor representation of SU(2) on two qubits decomposes into a direct sum of a $`j=0`$ irreducible representation (irrep) carried by the antisymmetric state $`|\mathrm{\Psi }^{}=\frac{1}{\sqrt{2}}(|01_{12}|10_{12})`$ and a $`j=1`$ irrep carried by the symmetric states, and that the tensor representation of SU(2) on this direct sum does not mix these irreps. Thus, the antisymmetric state is invariant under the action of $`_2`$, $`_2(|\mathrm{\Psi }^{}\mathrm{\Psi }^{}|)=|\mathrm{\Psi }^{}\mathrm{\Psi }^{}|`$, and any density operator with support on the symmetric subspace is mapped by $`_2`$ to the completely mixed state $`\frac{1}{3}𝕀_{j=1}`$ over the symmetric subspace. Thus, we propose the following communication protocol. Alice sends Bob the antisymmetric state $`|\mathrm{\Psi }^{}`$ to communicate $`b=0`$ and *any* state in the symmetric subspace for $`b=1`$. Bob then performs a projective measurement onto the antisymmetric and symmetric subspaces and will recover $`b`$ with certainty. Thus, using this protocol, Alice can communicate one classical bit to Bob for every two qubits sent.

The efficiency of the scheme can be increased by entangling more qubits. Consider the transmission of $`N`$ qubits; the superoperator $`_N`$ that describes the lack of a SRF acting on a general density operator $`\rho `$ of $`N`$ qubits is given by

$$_N(\rho )=d\mathrm{\Omega }R_1(\mathrm{\Omega })\mathrm{}R_N(\mathrm{\Omega })\rho R_1^{}(\mathrm{\Omega })\mathrm{}R_N^{}(\mathrm{\Omega }).$$
(3)
This “collective” tensor representation of SU(2) on $`N`$ $`j=1/2`$ systems (i.e., $`R(\mathrm{\Omega })`$ SU(2) acting identically on all qubits) can again be decomposed into a direct sum of SU(2) irreps, with angular momentum quantum number $`j`$ ranging from $`0`$ or $`1/2`$ to $`N/2`$. In general, there will be multiple irreps for a given value of $`j`$. For simplicity, we assume that $`N`$ is even. In this case, we can express the resulting direct sum as

$$\begin{array}{c}\mathrm{SU}(2)_{1/2}^N=c_{N/2}^{(N)}\mathrm{SU}(2)_{N/2}c_{N/21}^{(N)}\mathrm{SU}(2)_{N/21}\mathrm{}\hfill \\ \hfill \mathrm{}c_0^{(N)}\mathrm{SU}(2)_0,\end{array}$$
(4)
where $`\mathrm{SU}(2)_j`$ denotes the irrep of SU(2) with angular momentum quantum number $`j`$, and $`c_j^{(N)}`$ denotes the number of times that the irrep $`\mathrm{SU}(2)_j`$ appears in the direct sum (i.e., the multiplicity of the irrep).

We note that the different irreps of the same $`j`$ value (the multiplicities) are defined by the ordering of the coupling, because there are in general many ways to couple $`N`$ particles to total $`j`$. Thus, to agree on the definitions of the multiple irreps for a given $`j`$, Alice and Bob must agree on a choice of ordering of the coupling. This agreement on coupling does not require a SRF, but does require that Alice and Bob agree on a labeling $`i(1,\mathrm{},N)`$ of each qubit.

We can now state and prove the result for classical communication.

Proposition: The maximum number of classical messages that can be perfectly transmitted without a SRF is equal to the number $`C^{(N)}`$ of SU(2) irreps in the direct sum decomposition of the tensor representation of SU(2) on $`N`$ qubits.

Proof: We employ the following property of $`_N`$: for any state $`|\psi _{j,r}`$ in the carrier space $`_{j,r}`$ of the irrep labelled by $`j,r`$ (where $`r`$ is a label for the multiplicity), the state $`\rho _{j,r}_N(|\psi _{j,r}\psi _{j,r}|)=\frac{1}{2j+1}𝕀_{j,r}`$ is the completely mixed state over that irrep. To transmit $`C^{(N)}`$ classical messages, it is sufficient for Alice to encode these messages using $`C^{(N)}`$ distinct states, one chosen from each irrep. Bob can perform a measurement associated with the projector-valued measure $`\{𝕀_{j,r}\}`$ to distinguish the subspaces corresponding to the direct sum decomposition. For Alice to send an additional message, she must be able to prepare a state $`|\psi ^{}`$ that Bob can distinguish from the other states with certainty. Thus, $`\rho ^{}_N(|\psi ^{}\psi ^{}|)`$ must be orthogonal to $`\rho _{j,r}`$ for all $`j,r`$. There does not exist such a $`\rho ^{}`$ because the supports of the $`\rho _{j,r}`$ span the entire Hilbert space. $`\mathrm{}`$

To determine $`C^{(N)}`$, we note that the multiplicity $`c_j^{(N)}`$ of each irrep in the direct sum decomposition is determined by the dimension of the corresponding representation of the symmetric group (the group of permutations of the $`N`$ systems) Ful91 . Thus, $`c_j^{(N)}`$ can be calculated using Young tableaux: it is the number of possible Young tableaux for a Young diagram consisting of two rows, the first row consisting of $`N/2+j`$ columns and the second consisting of $`N/2j`$ columns. Using the hook lengths to calculate the number of Young tableaux yields

$$c_j^{(N)}=\frac{N!}{\mathrm{hook}\mathrm{lengths}}=\left(\genfrac{}{}{0pt}{}{N}{N/2j}\right)\frac{2j+1}{N/2+j+1}.$$
(5)
The total number of SU(2) irreps that appear in the direct sum decomposition for $`N`$ qubits is

$$C^{(N)}=\underset{j=0}{\overset{N/2}{}}c_j^{(N)}=\left(\genfrac{}{}{0pt}{}{N}{N/2}\right).$$
(6)
The number of classical bits that can be transmitted per qubit using the above scheme is $`N^1\mathrm{log}_2C^{(N)}`$, which tends asymptotically to $`1(2N)^1\mathrm{log}_2N`$. Thus, in the large $`N`$ limit, one classical bit can be transmitted for every qubit sent. Remarkably, this rate is equivalent to what can be accomplished if Alice and Bob *do* possess a SRF.

In general, the states to be transmitted in the optimal scheme for $`N`$ qubits are highly entangled. (They include, for example, singlet states of $`N`$ qubits.) Such multipartite entangled states are difficult to prepare in practice. However, as we now show, for the case $`N=2`$ the required entanglement is easily achieved using quantum optics, in particular using the polarization degree of freedom of a photon.

When using an optical fibre for transmitting polarized photons, Bob typically has no knowledge of the relationship between Alice’s polarization axes and his own. Such an optical fibre is an instance of a quantum channel without a SRF. To demonstrate communication of a single classical bit using such a channel, we can make use of maximally-entangled photon pairs (Bell states) produced using parametric downconversion (PDC) Kwi95 . For example, by selecting two spatial modes (each with two polarization states, $`|H`$ and $`|V`$) from the PDC output, one can prepare the antisymmetric Bell state $`|\mathrm{\Psi }^{}_{12}=\frac{1}{\sqrt{2}}(|H_1|V_2|V_1|H_2)`$. By performing a $`90^{}`$ polarization rotation on one of the spatial modes, Alice can also prepare the symmetric Bell state $`|\mathrm{\Phi }^{}_{12}=\frac{1}{\sqrt{2}}(|H_1|H_2|V_1|V_2)`$. Thus, in our proposed experiment, Alice prepares the antisymmetric state $`|\mathrm{\Psi }^{}_{12}`$ to encode the classical bit $`b=0`$, and prepares $`|\mathrm{\Phi }^{}_{12}`$ for $`b=1`$.

Alice then transmits these photons to Bob, who performs a projective measurement onto the antisymmetric and symmetric subspaces of the two spatial modes in order to retrieve the classical bit $`b`$. To perform this measurement, Bob employs a linear optics Bell state analyzer. An ideal Bell state analyzer that distinguishes all four Bell states is impossible using only linear optics and photodetectors Lut99 ; however, such a complete measurement is not required in this example. Using linear optics, one *can* distinguish the antisymmetric state from the symmetric ones Wei94 . Such a measurement scheme employs a 50/50 beam splitter that mixes the two spatial modes, followed by photodetection at each output mode. A coincidence detection (each photodetector detects one photon) indicates the antisymmetric state, whereas the detection of two photons at a single photodetector indicates a symmetric state. Thus, using existing quantum optics technology, it is possible to communicate classical bits using entangled photon pairs without a SRF.

We now turn to the problem of *quantum* communication in the absence of a SRF. It is clear from Eq. (1) that a single transmitted qubit can convey no quantum information. However, in analogy to our classical communication results, multiple transmitted qubits do allow for this possibility. Although quantum information can only be communicated with imperfect fidelity using two transmitted qubits, we now demonstrate that perfect fidelity can be achieved by using more than two qubits.

The key insight is that, because $`_N`$ describes a collective decoherence mechanism, we can appeal to the techniques of decoherence free subspaces (DFSs) Zan97 . For $`N`$ (even) transmitted qubits, we observe that the superoperator $`_N`$ leaves all $`j=0`$ states in the direct sum decomposition invariant. Thus, the $`j=0`$ states span a DFS, denoted $`_{\mathrm{DFS}}`$. The number of $`j=0`$ states is given by the multiplicity $`\mathrm{dim}_{\mathrm{DFS}}=c_0^{(N)}=\left(\genfrac{}{}{0pt}{}{N}{N/2}\right)\frac{1}{N/2+1}`$.

For $`N=2`$, there is only one $`j=0`$ state: the Bell state $`|\mathrm{\Psi }^{}`$. Since no quantum information can be encoded in a one-dimensional subspace, two physical qubits are insufficient for the purpose of transmitting quantum information with perfect fidelity. For $`N=4`$, on the other hand, there are two distinct $`j=0`$ states, specifically,

$`|0_L`$ $`=\frac{1}{2}(|01_{12}|10_{12})(|01_{34}|10_{34})`$ (7)
$`|1_L`$ $`=\frac{1}{\sqrt{3}}(|0011_{1234}+|1100_{1234})`$
$`\frac{1}{2\sqrt{3}}(|01_{12}+|10_{12})(|01_{34}+|10_{34}),`$ (8)
where $`\{|0,|1\}`$ is *any* orthogonal basis for the single qubit Hilbert space. The superoperator $`_N`$ preserves the two-dimensional subspace spanned by these states, i.e., this subspace is a DFS.

Thus four physical qubits can encode a single logical qubit. Single-qubit operations on this logical qubit are an encoded representation of SU(2) that commutes with the superoperator $`_N`$. The encoded generators are given by Hermitian exchange operations (i.e., two-qubit permutations), which clearly do not require a SRF; for details of the encoded SU(2) group as well as two-logical-qubit coupling operations, see Zan97 ; Kni00 .

*Noiseless subsystems* Kni00  can be used to maximize the amount of encoded quantum information protected from the decohering superoperator $`_N`$. For example, it is possible to encode one logical qubit into only three physical qubits. For a given number $`N`$ of physical qubits, the maximal subsystem is given by the irrep $`j_{\mathrm{max}}`$ with the greatest multiplicity $`c_j^{(N)}`$. Asymptotically, this irrep is found to be $`j_{\mathrm{max}}=\sqrt{N}/2`$, and the number $`N^1\mathrm{log}_2c_{j_{\mathrm{max}}}^{(N)}`$ of logical qubits encoded per physical qubit in $`N`$ physical qubits behaves as $`1N^1\mathrm{log}_2N`$, approaching unity for large $`N`$. This remarkable result proves that quantum communication without a SRF is asymptotically as efficient as quantum communication with a SRF, and is the communication analog of “asymptotic universality” Kni00 .

These results imply that Alice and Bob can share entangled states in the absence of a reference frame. For instance, Alice can prepare two quadruplets of physical qubits in the state $`\frac{1}{\sqrt{2}}(|0_L0_L+|1_L1_L)`$, and send one quadruplet to Bob. Since Alice and Bob can perform any measurement in their respective logical qubit Hilbert spaces, they can violate Bell inequalities despite having no SRF. It also follows that such entangled states can be used for quantum teleportation, which implies that the latter does not rely upon the existence of a SRF either, contrary to the claims of Enk01 .

Another situation of interest is if Alice and Bob share a *partial* reference frame, for instance, if they share only a single direction in space rather than a full Cartesian frame. In this case, the superoperator describing a partial SRF corresponds to what the DFS community calls a collective dephasing operation Dua98 . Here, Alice and Bob can obviously transmit a classical bit using a single qubit. To communicate a single logical qubit, it suffices to transmit two physical qubits, and asymptotically, the ratio of logical qubits to transmitted qubits is $`1(2N)^1\mathrm{log}_2N`$.

We note that the encoding used in our schemes also protects against channel noise that affects all qubits identically Zan97 . If all transmitted qubits are sent close together in space and time, such a description will be appropriate. It follows, in particular, that noise in the evolution of transmitted qubits, which is problematic for the quantum clock synchronization protocol of Joz00 , will generally not cause errors in our communication schemes. On the other hand, a noisy channel that affects the individual transmitted qubits differently or that causes a loss of information about the ordering of the qubits *will* be problematic. However, concatenated encodings and quantum error correction can be used to accommodate this noise.

There remain many interesting questions about the role of reference frames in quantum theory. For instance, it appears that the availability of a reference frame for some degree of freedom determines whether or not it is appropriate to assume a superselection rule for the complementary variable (the status of such rules has been the subject of some controversy Aha67 ). Another problem of interest is to determine how these results generalize to relativistic quantum mechanics, wherein reference frames have particular significance.

In conclusion, we have shown how to perform both classical and quantum communication without a SRF, thereby proving that a SRF is not a necessary requirement for communication or distributed quantum information processing. Also, we have shown that asymptotically this communication can be performed as efficiently as if a SRF was available. We have proposed an experiment to demonstrate this principle using entangled photons.

###### Acknowledgements.

This project has been supported by the Australian Research Council and Macquarie University. T.R. is supported by the NSA & ARO under contract No. DAAG55-98-C-0040. R.W.S. is supported in part by NSERC of Canada. We acknowledge helpful discussions with D. Berry, R. Mun̈oz-Tapia, M. A. Nielsen, D. J. Rowe, B. C. Sanders, S. van Enk, F. Verstraete and H. M. Wiseman.