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# Phonon-mediated electron spin phase diffusion in a quantum dot

## Abstract

An effective spin relaxation mechanism that leads to electron spin decoherence in a quantum dot is proposed. In contrast to the common calculations of spin-flip transitions between the Kramers doublets, we take into account a process of phonon-mediated fluctuation in the electron spin precession and subsequent spin phase diffusion. Specifically, we consider modulations in the longitudinal g-factor and hyperfine interaction induced by the phonon-assisted transitions between the lowest electronic states. Prominent differences in the temperature and magnetic field dependence between the proposed mechanisms and the spin-flip transitions are expected to facilitate its experimental verification. Numerical estimation demonstrates highly efficient spin relaxation in typical semiconductor quantum dots.

Recently, there has been much interest in the study of electron spin dechoherence mechanisms in quantum dots (QDs) since they are a natural candidate for the qubit operations of quantum computing. A typical approach to this problem is to calculate the spin transition probability caused by the electron spin interaction with a thermal bath . A thermostat composed of nuclear spins is not an effective dissipative system due to the long nuclear spin relaxation: however, the nuclei can assist in the phonon relaxation .

Since spin-lattice relaxation (SLR) is assumed to be associated with spin-flip transitions between different electron spin states, the non-diagonal spin-flip matrix elements must be taken into account. Most studies of SLR in the literature have analyzed various mechanisms responsible for such transitions. Specifically, there are two approaches to this problem. The first is based on the spin-orbital interaction which is particular to III-V  or Si/Ge  QDs. The second approach incorporates the nuclear hyperfine interaction (HFI)  as a factor, leaving the time-reversal symmetry for the electron spin Hamiltonian .

Actually, there are no principal differences between the aforementioned approaches to the SLR in QDs and the early pioneering works performed in the 1960’s for shallow donor relaxation (with the exception of the specific electronic energy structure and the influence of strain). Both the early works  and the later studies of QD SLR  deal with the longitudinal (or energy) relaxation accompanying the exchange between the Zeeman and phonon reservoirs. Note, however, that quantum computing is qualitatively limited by other relaxation processes which result in the destruction of the electron spin phase coherence that can occur without energy relaxation. Development of transversal (or phase) relaxation was not the goal of the early studies nor the recent SLR research in QDs.

In this paper, we show that there are decoherence mechanisms specific to phase relaxation, which can be rather more effective than energy relaxation. To make this assertion more clear, let us consider an electron spin $`\stackrel{}{s}`$ under the influence of a magnetic field directed along the $`z`$ axis with a randomly fluctuating strength. In this case, the projection of electron spin on the z axis $`s_z`$ is conserved and no longitudinal relaxation occurs. Nevertheless, the phase of electron spin will change randomly with the Zeeman frequency fluctuation $`\delta \mathrm{\Omega }`$ resulting in a decoherence rate of $`T_2^1\delta \mathrm{\Omega }^2\tau _c`$. Here, $`\tau _c`$ is the correlation time of these fluctuations . This leads to a very important conclusion that the phase relaxation time may not be determined by the matrix elements between the Kramers doublets, the most important restriction on the longitudinal SLR.

In order to calculate the fluctuations in the Zeeman frequency $`\mathrm{\Omega }`$, we will consider the phonon-induced transitions between the lowest electronic states $`|k`$ which possess different spin splitting and are not linked by the time reversal operator. The resulting electron spin phase diffusion due to the spin precession in a fluctuating field is expected to be an efficient relaxation mechanism if (i) the electron significantly changes spin precession frequencies when the transitions between different states $`|k`$ occur and (ii) the mean time $`\tau _c`$ of phonon assisted transitions between these states is less than spin relaxation time $`T_2`$ . In the case of a QD, these two conditions can be easily realized due to shallow energy levels and the $`g`$-factor or hyperfine constant dependence on the orbital electronic states.

We begin the quantitative analysis by defining the Hamiltonian $`H`$ over the basic functions reduced to a few lowest electronic states $`|k`$, which are involved due to the phonon-assisted transitions. We also assume that the single-electron problem in a QD without Zeeman energy and HFI gives the doubly degenerate energy spectrum $`E_k`$ with eigenstates $`|k`$. It is conveniently (but not necessary) assumed that the spin splitting $`\left|\mathrm{\Omega }\right|`$ is small with respect to the energy intervals $`\left|E_kE_k^{}\right|`$. With this assumption, the total Hamiltonian takes the form

$$H=H_s+H_e+H_{ph}+H_{eph}.$$
(1)
The first term $`H_s=\stackrel{}{\mathrm{\Omega }}\stackrel{}{s}`$ is the spin (or pseudospin) energy Hamiltonian; in the most general case, the frequency operator reads

$$\stackrel{}{\mathrm{\Omega }}=\underset{k,k^{}}{}\stackrel{}{\mathrm{\Omega }}_{k,k^{}}|kk^{}|,$$
(2)
where $`\stackrel{}{\mathrm{\Omega }}_{k,k^{}}`$ are the matrix elements of the effective field (in units of energy) taken between the $`|k`$ and $`|k^{}`$ states. The spin-independent electron energies describe the Hamiltonian $`H_e`$

$$H_e=\underset{k}{}E_k|kk|.$$
(3)
The Hamiltonians of the lattice and electron-phonon interactions have the usual form

$`H_{ph}`$ $`=`$ $`{\displaystyle \underset{q}{}}\omega _q(a_q^+a_q+{\displaystyle \frac{1}{2}});`$ (4)
$`H_{eph}`$ $`=`$ $`{\displaystyle \underset{q,k,k^{}}{}}B_{k,k^{}}^q|kk^{}|(a_q^++a_q).`$ (5)
Here $`q=\{\stackrel{}{q},\varkappa \}`$ represents the wave vector and polarization of a phonon with energy $`\omega _q`$; $`q\{\stackrel{}{q},\varkappa \}`$, $`a_q^+`$ and $`a_q`$ are the phonon creation and annihilation operators, $`B_{k,k^{}}^q`$ is the matrix element of the electron-phonon interaction, which depends on the material parameters and the geometry of the QD. In Eq. (1), the last three terms constitute the Hamiltonian of the dissipative sub-system responsible for electron spin relaxation, $`H_d=H_e+H_{ph}+H_{eph}`$.

We are interested in the evolution of electron spin $`\stackrel{}{s}(t)=Tr\{\rho (t)\stackrel{}{s}\}`$ ($`\rho (t)`$ is a density matrix) in a system with the Hamiltonian of Eq. (1). This evolution was shown to be described by the quantum kinetic equation (see Ref.)

$$\frac{d}{dt}\stackrel{}{s}(t)=\stackrel{}{\omega }\times \stackrel{}{s}(t)𝚪\left(\stackrel{}{s}(t)\stackrel{}{s}_0\right),$$
(6)
where $`\stackrel{}{\omega }=\stackrel{}{\mathrm{\Omega }}`$ is an effective magnetic field, $`\mathrm{}=Tr\{e^{H_d/T}\mathrm{}\}/Tre^{H_d/T}`$, and $`T`$ is the temperature; $`\stackrel{}{\omega }`$ and $`T`$ are in units of energy. The matrix $`𝚪`$ of relaxation coefficients is composed of Fourier transformed correlation functions $`\gamma _{\mu \nu }\gamma _{\mu \nu }\left(\omega \right)`$=$`\delta \mathrm{\Omega }_\mu \left(\tau \right)\delta \mathrm{\Omega }_\nu _\omega `$=$`\frac{1}{2\pi }\underset{\mathrm{}}{\overset{\mathrm{}}{}}\delta \mathrm{\Omega }_\mu \left(\tau \right)\delta \mathrm{\Omega }_\nu e^{i\omega \tau }𝑑\tau `$; $`\mu `$, $`\nu =x`$, $`y`$, $`z`$; $`\delta \stackrel{}{\mathrm{\Omega }}=\stackrel{}{\mathrm{\Omega }}\stackrel{}{\mathrm{\Omega }}`$. With a provision that the correlation functions are symmetrical, $`\gamma _{\mu \nu }\left(\omega \right)=\gamma _{\nu \mu }\left(\omega \right)`$, the matrix $`𝚪=\pi \mathrm{\Gamma }_{\mu \nu }^{}`$ has a simple form in the frame of references related to the direction of the effective field $`\stackrel{}{\omega }\widehat{z}`$: $`\mathrm{\Gamma }_{xx}^{}=\gamma _{zz}^0+n\gamma _{yy}`$, $`\mathrm{\Gamma }_{yy}^{}=\gamma _{zz}^0+n\gamma _{xx}`$, $`\mathrm{\Gamma }_{zz}^{}=n(\gamma _{xx}+\gamma _{yy})`$, $`\mathrm{\Gamma }_{\mu \nu }^{}=n\gamma _{\mu \nu }`$, ($`\mu \nu `$), where $`\gamma _{zz}^0=\gamma _{zz}(0)`$, $`nn(\omega )=\left(1+e^{\omega /T}\right)/2`$, $`\stackrel{}{s}_0=\frac{1}{2}\mathrm{tanh}(\omega /2T)\{0,0,1\}`$.

Thus, the problem of spin relaxation is reduced to the calculation of the correlation functions of the effective field operator with the Hamiltonian $`H_d`$ of the dissipative subsystem. These calculations strongly depend on the specific form of $`H_d`$, the energy spectrum, and the quantity of electron states considered. Keeping this context in mind, we consider the more simple problem of electron fluctuations between only two discreet states $`|k=|g`$ or $`|e`$ corresponding to the ground state and the first exited (by interval $`\delta `$) electronic energy level with Zeeman frequencies $`\stackrel{}{\mathrm{\Omega }}^g`$ and $`\stackrel{}{\mathrm{\Omega }}^e`$. Such a simplification allows us to easily perform all the necessary calculations in an analytical form. In addition, most of the important physics of the new mechanism under consideration can be obtained in the framework of this two-level model.

Hereafter, it is convenient to introduce Pauli matrices $`\sigma _1`$, $`\sigma _2`$, $`\sigma _3`$ on the basis $`|e`$, $`|g`$, where according to definition, $`\sigma _1`$, $`\sigma _2`$, $`\sigma _3`$ are invariant with respect to the coordinate system rotation in contrast to actual spin matrices $`\stackrel{}{s}`$. In terms of Pauli matrices, the Hamiltonian of dissipative subsystem takes the form $`H_d=H_{ph}+\delta \sigma _3+\mathrm{\Sigma }_qB_q\sigma _1(a_q^++a_q)`$. The electron spin Hamiltonian now assumes the form $`H_s=\frac{1}{2}(\stackrel{}{\mathrm{\Omega }}^e+\stackrel{}{\mathrm{\Omega }}^g)\stackrel{}{s}+\frac{1}{2}(\stackrel{}{\mathrm{\Omega }}^e\stackrel{}{\mathrm{\Omega }}^g)\sigma _3\stackrel{}{s}`$, which defines the fluctuating part of the effective field $`\delta \stackrel{}{\mathrm{\Omega }}=\frac{1}{2}(\stackrel{}{\mathrm{\Omega }}^e\stackrel{}{\mathrm{\Omega }}^g)(\sigma _3\sigma _3)`$ with $`\sigma _3=\mathrm{tanh}\left(\delta /2T\right)`$ and gives the correlation functions in Eq. (6) in the form

$`\gamma _{\mu \nu }\left(\omega \right)`$ $`=`$ $`{\displaystyle \frac{1}{4}}(\mathrm{\Omega }_\mu ^e\mathrm{\Omega }_\mu ^g)(\mathrm{\Omega }_\nu ^e\mathrm{\Omega }_\nu ^g)J_\omega (T);`$ (7)
$`J_\omega (T)`$ $`=`$ $`\left(\sigma _3\left(\tau \right)\sigma _3\right)\left(\sigma _3\sigma _3\right)_\omega .`$ (8)
Skipping the derivation, we present the final result for the case $`\omega \delta `$,

$`J_\omega (T)`$ $`=`$ $`{\displaystyle \frac{1\sigma _3^2}{\pi n(\omega )}}{\displaystyle \frac{\tau _c}{\omega ^2\tau _c^2+1}};`$ (9)
$`\tau _c^1`$ $`=`$ $`2\pi {\displaystyle \underset{q}{}}\left|B_q\right|^2(2n_q+1)\delta \left(\omega _q\delta \right),`$ (10)
where $`n_q=a_q^+a_q`$ is the phonon population factor for mode $`q`$. The parameter $`\tau _c`$ has the simple physical meaning of the correlation time caused by phonon-assisted transitions between the $`g`$\- and $`e`$-states.

Actually, Eqs. (7)-(10) describe the problem under consideration in a very general form. Before we specify the electron spin interaction, which fluctuates due to the phonon induced transitions between $`|g`$ and $`|e`$ states, we provide the analysis of the SLR temperature dependence. In doing so, we note that the correlation time $`\tau _c`$ given in Eq. (10) can be written as $`\tau _\delta \mathrm{tanh}\left(\delta /2T\right)`$, where $`\tau _\delta =\left[2\pi \mathrm{\Sigma }_q\left|B_q\right|^2\delta \left(\omega _q\delta \right)\right]^1`$ is the lifetime of the excited electron state with respect to the transition to the ground state through phonon emission in the limit $`T0`$. Thus, at zero magnetic field (i.e., $`\omega =0`$) the temperature dependence of SLR is reduced to

$$J_0(T)=\frac{\tau _\delta }{\pi }F\left(\frac{\delta }{2T}\right);F\left(x\right)=\left(1\mathrm{tanh}^2x\right)\mathrm{tanh}x.$$
(11)
When the magnetic field is strong enough, this factor also describes the temperature dependence of the transversal relaxation because only $`\gamma _{zz}^0`$ survives in the matrix $`𝚪`$ \[Eq. (6)\] in the limit $`\omega ^2\tau _c^21`$.

As shown in Fig. 1, the pronounced maximum in the temperature dependence of $`F\left(\delta /2T\right)`$ around $`T=\delta `$ has a simple physical meaning. The left of the peak corresponds to the reduced hopping from the $`|g`$ to $`|e`$ state that decreases the difference $`\stackrel{}{\mathrm{\Omega }}^g\stackrel{}{\mathrm{\Omega }}^g`$ (or the amplitude of fluctuations). So, in the limit $`T\delta `$ the fluctuations are frozen out and our mechanism becomes non-effective as $`\mathrm{exp}(\delta /T)`$. The negative slope in the right side (high temperature) arises due to the well-known effect of fluctuation dynamical averaging, which becomes more pronounced with an increase in temperature .

As noted above, the correlation function $`\pi \gamma _{zz}^0=\frac{\pi }{4}(\mathrm{\Omega }_z^e\mathrm{\Omega }_z^g)^2J_0(T)`$ describes the rate $`T_2^1`$ of the spin relaxation if longitudinal fluctuations dominate over transversal ones, $`\gamma _{zz}^0\gamma _{xx}(\omega )`$, $`\gamma _{yy}(\omega )`$. Let us apply the general theory discussed above to the mechanism of phase relaxation, which stems from the hopping between excited and ground states with different $`g`$ factors. In the most general case, the reason for such a difference is the $`g`$-factor dependence on the energy separation between the electron’s discrete level and nearest spin-orbital split electronic band. For technologically significant III-V compounds, where the interaction with the valence band edge determines the deviation of electron $`g`$-factor from free electron Landè factor $`g_02`$ , one can find the amplitude of the fluctuation $`\mathrm{\Delta }g=\delta (g_0g)(\mathrm{\Delta }_{so}+2E_g)/E_g(\mathrm{\Delta }_{so}+E_g)`$, where $`E_g`$ is the band gap, and $`\mathrm{\Delta }_{so}`$ the spin-orbital splitting of the valence band; we also assume inequality $`\delta `$ $`E_g`$. In the case of a silicon QD, $`E_g`$ is a splitting $`E_{15}`$ of $`\mathrm{\Delta }`$ point in the Brillouin zone . The relaxation mechanism due to the $`g`$-factor anisotropy of the $`\mathrm{\Delta }`$ band is not effective in the case of Si QD because of the specific valley orbital structure . The final equation for the phonon-assisted rate of phase relaxation caused by the Zeeman energy fluctuations is given by

$$T_{2,Z}^1=\frac{(g_0g)^2}{4g^2}\left(\frac{\delta (\mathrm{\Delta }_{so}+2E_g)}{E_g(\mathrm{\Delta }_{so}+E_g)}\right)^2\omega _0^2\tau _\delta F\left(\frac{\delta }{2T}\right),$$
(12)
where $`\mathrm{}\omega _0=g\mu _BB`$, and $`\mu _B`$ is the Bohr magneton. One can see that our mechanism reveals a quadratic dependence of $`T_{2,Z}^1`$ on the applied magnetic field $`B`$ in contrast to the $`B^4`$-dependence found in the previous calculations of longitudinal SLR

An estimation of excited state lifetime $`\tau _\delta `$ can be performed in terms of a deformation potential interaction and a model of lateral carrier confinement . The matrix element of electron-phonon interaction between the $`|g`$ and $`|e`$ states in this model is $`B_q=iC\sqrt{\mathrm{}q/2\rho v_{}V_0}J_{osc}`$, where $`J_{osc}=J_{osc}(\stackrel{}{q})`$ is a corresponding form-factor calculated in Ref., $`C`$ is the deformation potential, and $`\rho `$, $`v_{}`$ and $`V_0`$ are the density, longitudinal sound velocity, and volume of crystal, respectively. A straightforward calculation of inverse lifetime results in the expression

$$\tau _\delta ^1=\frac{C^2q_\delta ^3\alpha }{32\pi ^2\mathrm{}\rho v_{}^2}\underset{0}{\overset{1}{}}(1z^2)e^{\alpha (1z^2)}𝑑z,$$
(13)
where $`q_\delta =\delta /\mathrm{}v_{}`$, $`\alpha =\delta /2m_ev_{}^2`$, and $`m_e`$ is a lateral effective mass.

To show the efficiency of the mechanism under consideration, we assume $`\delta =2`$ meV and calculate the relaxation parameters of Eqs. (13) and (12) for a GaAs QD under the magnetic field $`B=1`$ T. We find that $`\tau _c\tau _\delta =5.8\times 10^9`$ s, and $`T_2=2.0`$ s, $`1.8\times 10^5`$ s and $`5.4\times 10^8`$ s for $`T=1`$ K, $`2`$ K, and $`4`$ K, respectively. Similar calculations were provided for a Si QD with the same magnitudes of $`\delta `$, $`B`$ and $`T`$: $`\tau _c=3.5\times 10^9`$ s, and $`T_2=2.6\times 10^6`$ s, $`24`$ s and $`0.073`$ s. Comparing this data with the $`T_1`$ calculation of Ref. shows that in spite of the strong suppression of relaxation in the Si QD due to a small deviation $`g_0g`$, the phonon-induced $`g`$-factor fluctuation via excited states can control the phase relaxation (i.e., $`T_2<T_1`$) at $`T2`$ K. The slight anisotropy of the $`g`$ factor results in some $`T_2`$ dependence on the magnetic field direction. However, this effect is expected to be small (less than 25%) in contrast to the strong magnetic anisotropy of $`T_1`$ .

Qualitatively, another situation arises in the case of HFI modulation by the phonon-assisted transitions. The distinctive feature of this mechanism is an uncontrolled dispersion of the local nuclear field over the ensemble of QDs due to the random distribution of nuclear spins. This dispersion accounts for the fast (but partial) loss of initial electronic polarization of the QD aggregate without spin coherence loss . Thus, we take into account the spin relaxation of a typical QD with a mean value of nuclear field dispersion $`\delta \mathrm{\Omega }_n=a\sqrt{\frac{2}{3}I(I+1)\varkappa n_I/V_{QD}}`$, where $`I`$ and $`n_I`$ are a nuclear spin and its concentration in a QD of volume $`V_{QD}`$; the dimensionless parameter $`\varkappa =V_{QD}\left(\left|\mathrm{\Psi }_e\left(\stackrel{}{r}\right)\right|^2\left|\mathrm{\Psi }_g\left(\stackrel{}{r}\right)\right|^2\right)^2d^3\stackrel{}{r}`$ is equal $`9/16\pi `$ within the approximations of Ref. and $`a`$ is a constant in the HFI Hamiltonian $`H_{HF}=a\stackrel{}{s}\stackrel{}{I}\left|\mathrm{\Psi }\left(\stackrel{}{R}\right)\right|^2`$ for the nuclear spin $`\stackrel{}{I}`$ sited at a point $`\stackrel{}{R}`$ and an electron with its envelope function $`\mathrm{\Psi }(\stackrel{}{r})`$. If we set $`\mathrm{\Omega }_z^e\mathrm{\Omega }_z^g=\delta \mathrm{\Omega }_n`$ in Eq. (7), we readily find the following estimation

$$T_{2,hf}^1=\frac{\varkappa }{6}I(I+1)\frac{a^2n_I}{V_{QD}}\tau _\delta F\left(\frac{\delta }{2T}\right).$$
(14)
This equation shows independence of $`T_{2,hf}`$ on the magnetic field in the case of HFI-induced transitions. An estimation of Eq. (14) (with an appropriate HFI averaging over $`{}_{}{}^{69}Ga`$, $`{}_{}{}^{71}Ga`$ and $`{}_{}{}^{75}As`$ ) for a GaAs QD with a typical size of $`50\text{Å}\times 500\text{Å}\times 500\text{Å}`$ and $`\delta =2`$ meV gives $`T_2=34`$ s, $`3.2\times 10^4`$ s and $`1.0\times 10^6`$ s for $`T=1`$ K, $`2`$ K, and $`4`$ K, respectively. A similar estimation performed for a Si QD with the same dimensions and temperatures results in $`T_2=4.1\times 10^7`$ s, $`3.8\times 10^2`$ s and $`1.2`$ s, respectively. One can see that for the considered cases of both GaAs and Si QDs, the contribution of HFI to phonon-assisted relaxation is small in comparison to that of the $`g`$-factor modulation mechanism at $`B=1`$ T. However, the role of HFI modulation mechanism described in Eq. (14) should prevail at weaker magnetic fields ($`B<0.1`$ T).

The common property of Eqs. (12) and (14) are their inverse proportionality to the rate of phonon-induced transitions between electronic states that qualitatively distinguishes this mechanism from those based on the spin-flip transition probabilities . This also means that strong electron-phonon coupling may be favorable for slow decoherence (in a manner analogous to the D’yakonov-Perel process in the bulk materials). At the first glance, it would seem that $`T_2^1`$ can be enhanced limitlessly by increasing $`\tau _c`$. However, it will only be the case when the inequality $`\tau _cT_2`$ is not broken. An increasing $`\tau _c`$ means that spin performs almost a full (or more) revolution during the procession in the fluctuating field between the sequential phonon-assisted electron transitions. Hence, in this a case we expect the dependence of $`T_2^1\tau _c^1`$ according to the physical nature of the mechanism under consideration.

Our formulas were obtained under the assumption of a two-level electronic structure (with regard to the orbital degree of freedom). In a similar manner, one can consider a many-level case. For example, the $`N_e`$ excited electron levels close together with an identical $`g`$ factors or HFI can be taken into account by replacing the $`\mathrm{tanh}x`$ term with a function $`\left(N_ee^xe^x\right)/\left(N_ee^x+e^x\right)`$ in Eq. (11).

When considering the HFI as a mechanism of spin relaxation, we restricted our investigation to the SLR of single, but typical, QD with a mean configuration of nuclear spins. It is important to bear in mind that the relaxation measurements performed on a large ensemble of QDs correspond to averaging the relaxation curves over random $`T_{2,hf}`$ instead of the single spin relaxation with a mean $`T_{2,hf}`$ value. As a result, our mechanism would predict non-exponential decay of initial electron magnetization in a QD ensemble.

In conclusion, we considered an efficient mechanism of electron spin decoherence in a single QD due to the fluctuating precession of the longitudinal (with respect to direction of external magnetic field) effective magnetic field. Compared to the SLR controlled by the spin-flip transitions, our mechanism does not involve transitions between the Kramers doublets, which leads to effective spin relaxation characterized by a smooth dependence on the applied magnetic field. On the other hand, the mechanism under consideration reveal an exponential dependence on the temperature when $`T\delta `$. This provides an opportunity to utilize the $`T_2`$ temperature measurements as a tool for the study of QD’s low energy structure. Although detailed estimation of the spin relaxation rate depends on the specific properties of the respective QDs, the analysis on the typical cases illustrates an advantage of Si QDs for the quantum computing applications due to their very long relaxation time.

This work was supported in part by the Defense Advanced Research Projects Agency and the Office of Naval Research.


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# The Detectability of Departures from the Inflationary Consistency Equation

## I Introduction

Inflation is the most promising paradigm for explaining our flat, old and structure-filled Universe. Recent observations of the CMB temperature power spectrum hinshaw03 ; pearson02 ; kuo02  confirm that the scalar perturbation spectrum is nearly scale-invariant, as predicted. Further, the detection of the temperature/polarization E-mode anti-correlation on degree scales kogut03  is a strong indication of correlations on length scales larger than the classical horizon hu97 ; spergel97  111In particular this anti-correlation rules out the ‘mimic’ models turok96a  designed to create inflation-looking temperature power spectra without such long-range correlations..

In addition to the scalar spectrum of perturbations studied so far, inflation also produces tensor perturbations. Several exciting possibilities could come from study of the amplitude and shape of this tensor perturbation spectrum: 1) single-field slow-roll inflation can be verified through confirmation of the consistency equation; 2) the presence of loop corrections can be inferred (from small, but detectable, departures from the consistency equation) and used to constrain the more fundamental physics underlying the effective field theory description of the inflaton; or 3) single-field slow-roll inflation can be ruled out if the departures from the consistency equation are larger than can come from loop corrections. Here we quantify how well the tensor spectrum can be measured (for varying sensitivity and angular resolution of CMB observations) and discuss these various possibilities.

That there must be a consistency equation can be seen from a degrees-of-freedom counting argument. For a single slowly-rolling scalar field, to leading order in the expansion in slow roll parameters, there are only three important parameters: the Hubble parameter and its first two derivatives with respect to the scalar field $`\varphi `$. Since these three parameters control four observables (the amplitude and power-law indexes of the tensor and scalar perturbation spectra) these four observables cannot be independent and indeed are related by $`r5n_T`$.

The scalar field driving inflation is most likely the scalar field of an effective field theory (EFT),which may receive large corrections near some high energy scale, $`M`$. The degrees of freedom at this higher scale can generate quantum loop corrections to the effective Lagrangian which will lead to departures from the consistency equation kaloper02 .

We show here that these departures may be large enough to be detectable, via CMB polarization observations, if $`r\begin{array}{c}>\hfill \\ \hfill \end{array}0.1`$. Thus there may be an observational window on the more fundamental physics underlying the inflaton. For this window to be open, $`M^2`$ must not be much larger than $`H^2`$. Holographic considerations may place an upper bound on $`M`$ albrecht02 .

We further show that the quantum loop corrections envisioned in kaloper02  cannot lead to large departures from the consistency equation. Thus large departures cannot be confused with these loop corrections, but would clearly signal the failure of a single-field description.

We discuss the implications of our results for observation strategies. Although the high resolution required to reduce the gravitational lensing contamination of the tensor signal is not necessary for measurement of the amplitude of the tensor spectrum when $`r>0.1`$, it can make a significant difference for measurement of the shape. However, for $`r0.01`$ high resolution has very little benefit since other noise sources dominate.

We concentrate solely on CMB observations because these are likely the only observations that can be used to detect the influence of tensor perturbations from inflation. Although direct detection by space-based interferometers has been discussed great , such a mission is at least several decades away and it is likely that foreground signals (from merging massive black hole binaries) will dominate the primordial signal jaffe03 . If direct detection were possible, in combination with CMB observations it would be enormously valuable for measuring the shape of the tensor spectrum since the length scales probed differ by 10 orders of magnitude turner02 .

In section I we introduce the consistency equation to leading order and its next order corrections. In section II we discuss the loop corrections. In section III we discuss CMB observations and how the tensor spectrum can be recovered from them. In section IV we present our detectability limits for departures from the consistency equation and the presence of loop corrections.

## II The consistency equation

We consider a single scalar field slow-roll inflation model albrecht82 . For a review of the spectrum of scalar and tensor perturbations produced by a slow-roll scalar field, see lidsey97 . The equation of motion for the single scalar field in an expanding universe is

$$\ddot{\varphi }+3H\dot{\varphi }+V^{}=0,$$
(1)
where a dot denotes the derivative in terms of a physical time $`t`$ and a prime denotes the derivative in terms of $`\varphi `$. The Friedmann equation with the scalar field is

$$H^2=\frac{8\pi }{m_{pl}^2}\left(\frac{1}{2}\dot{\varphi }^2+V(\varphi )\right).$$
(2)
The slow-roll parameters, $`ϵ_0`$ and $`\eta _0`$, which we use here are defined with the Hubble parameter $`H`$ rather than potential $`V`$ liddle94 , in order to clarify the relation with the loop corrections. They are given by

$`ϵ_0`$ $`=`$ $`{\displaystyle \frac{m_{pl}^2}{4\pi }}\left({\displaystyle \frac{H^{}}{H}}\right)^2`$
$`\eta _0`$ $`=`$ $`{\displaystyle \frac{m_{pl}^2}{4\pi }}{\displaystyle \frac{H^{\prime \prime }}{H}}.`$ (3)
The square roots of the resulting scalar and tensor power spectra are, to next order in the slow-roll parameters $`ϵ_0`$ and $`\eta _0`$ stewart93 ; abbott84

$`A_S^0(k)`$ $`=`$ $`{\displaystyle \frac{2}{5}}\left[1(2C+1)ϵ_0+2\eta _0\right]{\displaystyle \frac{2}{m_{pl}^2}}{\displaystyle \frac{H^2}{|H^{}|}}|_{k=aH}`$
$`A_T^0(k)`$ $`=`$ $`{\displaystyle \frac{1}{10}}\left[1(C+1)ϵ_0\right]{\displaystyle \frac{4}{\sqrt{\pi }}}{\displaystyle \frac{H}{m_{pl}}}|_{k=aH}`$ (4)
where $`C0.73`$. The ratio between $`(A_S^0(k))^2`$ and $`(A_T^0(k))^2`$ is simply $`ϵ_0`$ to zeroth order. The full description to the next order is lidsey97

$$ϵ_0\frac{(A_T^0)^2}{(A_S^0)^2}\left[12C(ϵ_0\eta _0)\right].$$
(5)
This is the first step toward getting the consistency equation in a simple algebraic form. The ratio of both amplitudes turns into a slow-roll parameter $`ϵ_0`$.

The tensor power spectrum is determined by an inflationary energy scale represented by $`H`$. Thus its spectral index only includes the first order derivative to leading order. The spectral index $`n_T^0`$ for the tensor power spectrum in the next order is liddle92

$`n_T^02ϵ_0\left[1+(3+2C)ϵ_02(1+C)\eta _0\right].`$ (6)
Two degrees of freedom of the primordial perturbations, $`H`$ and $`ϵ_0`$, describe the three observables, $`A_S^0`$, $`A_T^0`$ and $`n_T`$. There is a single equation which relates these observables. It can be written as

$`n_T^0+2{\displaystyle \frac{(A_T^0)^2}{(A_S^0)^2}}`$ $`0,`$ (7)
to zeroth order. If we consider the possible departure in the next order, the consistency equation is copeland94

$`n_T^0+2{\displaystyle \frac{A_T^{\mathrm{0\hspace{0.17em}2}}}{A_S^{\mathrm{0\hspace{0.17em}2}}}}2{\displaystyle \frac{A_T^{\mathrm{0\hspace{0.17em}4}}}{A_S^{\mathrm{0\hspace{0.17em}4}}}}+2{\displaystyle \frac{A_T^{\mathrm{0\hspace{0.17em}2}}}{A_S^{\mathrm{0\hspace{0.17em}2}}}}\left(1n_S^0\right)`$ $``$ $`0.`$ (8)
The next order corrections can be estimated from the observables, such as $`(A_T^0/A_S^0)^2`$ and $`n_S`$. Such a departure is not unknown quantity like the loop corrections which we present in the next section.

We expect higher-order derivatives to be negligible. If they are not then we could tell from observing the scalar spectrum and modify our analysis accordingly.

## III The loop corrections

The large corrections to EFT appearing near the higher energy scale $`M`$ may leave an imprint on the CMB. They appear in the effective Lagrangian due to loop corrections proportional to the even powers of $`H/M`$ where $`H<M`$ kaloper02 . The detectability of such ‘short distance physics’ will be possible only if $`M`$ is far less than $`M_{Pl}`$. Some theories allow such a low scale of $`M`$.

The variance of density perturbations $`\delta \rho /\rho `$ is proportional to the mean-square spectrum of fluctuations of the scalar field as

$$\left(\frac{\delta \rho }{\rho }\right)^2\left(\frac{H}{\dot{\varphi }}\right)^2(\delta \varphi )^2.$$
(9)
The quantum fluctuation $`(\delta \varphi )^2`$ is given by the equal time two point function $`\varphi (p)\varphi (p)`$ when the mode crosses out the horizon. The physical momentum $`p`$ is equal to $`H`$ at the horizon crossing. Thus we have

$`(\delta \varphi )^2\varphi (p)\varphi (p)_{p=H},`$ (10)
where the two point function is defined as

$`\varphi (p)\varphi (p)={\displaystyle \frac{1}{2}}(p^2+H^2),`$ (11)
in de Sitter space.

The loop corrections to to $`\varphi (p)\varphi (p)`$ are kaloper02 .

$`\varphi (p)\varphi (p)|_{p=H}=H^2\left(1+\chi {\displaystyle \frac{H^2}{M^2}}+\mathrm{}\right),`$ (12)
where the curvature is kept close to $`H^2`$ by fine-tuning.

The appearance of the loop corrections in the density perturbations leads to a shift in the observable quantities from the zeroth order, as

$`A_S`$ $`=`$ $`A_S^0\left(1+\chi _S{\displaystyle \frac{H^2}{M^2}}\right)`$
$`A_T`$ $`=`$ $`A_T^0\left(1+\chi _T{\displaystyle \frac{H^2}{M^2}}\right)`$
$`n_T`$ $`=`$ $`n_T^0\left(1+2\chi _T{\displaystyle \frac{H^2}{M^2}}\right),`$ (13)
where we separate $`\chi `$ into $`\chi _S`$ for the scalar and $`\chi _T`$ for the tensor. The shift in $`A_S`$ 222The shifts in $`n_T`$ and $`A_T`$ cancel eachother. leads to an alteration of the consistency equation such that

$`n_T+2\left({\displaystyle \frac{A_T}{A_S}}\right)^22ϵ_0\chi _S{\displaystyle \frac{H^2}{M^2}}.`$ (14)
Thus an observed violation of the consistency equation is possibly a signature of short distance degrees of freedom affecting the inflaton kaloper02 .

There are many different ways in which the EFT could receive large corrections near some mass scale $`M`$. It could happen simply from a Yukawa interaction with a fermion of mass $`M`$. Or, if we have the high dimensional theory with proper compactification, then $`M`$ is the reduced Planck scale. In M theory, the fundamental scale possibly approaches the scale of $`H`$ and can give us the detectable loop corrections, $`\chi (H^2/M^2)>0.1`$ kaloper02 . Holographic considerations also suggest large corrections to EFT at short distances.

With $`|\chi |<1`$, we have the maximum departure from the loop corrections as

$`\left|n_T+2\left({\displaystyle \frac{A_T}{A_S}}\right)^2\right|<2ϵ_0,`$ (15)
since $`H^2/M^2`$ is always less than unity. At $`|\chi (H^2/M^2)|1`$, the consistency equation is maximally broken by the loop corrections. As we discuss below, this maximal departure is larger than any other contribution in the single scalar field slow-roll inflationary model.

## IV Forecasting Detectability Limits

The cosmic microwave background (CMB) anisotropies are polarized at the last-scattering surface due to the quadrupolar temperature fluctuations seeded by the almost scale-invariant density fluctuations at horizon crossing. The different types of polarization are expected from the different sources of the quadrupolar temperature fluctuations: scalar, vector and tensor quadrupole anisotropy. The observable polarization patterns are separated into the gradient E-mode polarization having even parity and the curly B mode polarization having odd parity kamionkowski97 ; seljak97 .

The different sources of the quadrupolar temperature fluctuations contribute the polarization patterns in their own way. The scalar source leads to E-mode primarily, but the weak lensing effect due to the mass distribution along lines of sight between the observer and the last scattering leads to the transformed secondary B mode zaldarriaga98  of which amplitude is naturally smaller than the overall amplitude of the primary polarization. Vector perturbations have no growing modes in linear perturbation theory and thus are not expected to be significant in inflationary models for either E or B modes. The tensor source expected from the inflationary model has both E and B patterns in roughly equal magnitude kamionkowski97 ; seljak97 . Thus the B mode has the highest ratio of tensor-to-scalar fluctuation power and is what we consider.

We show the scalar power spectrum $`C_{Bl}^S`$ and the tensor power spectrum $`C_{Bl}^T`$ in Fig. 1 333We use CMBfastseljak96  for all our angular power spectrum calculations.. With $`r=0.1`$, $`C_{Bl}^T`$ is greater than $`C_{Bl}^S`$ at $`l<100`$. The bump in $`C_{Bl}^T`$ at $`l<20`$ appears due to reionization. The amplitude is proportional to the square of the optical depth, $`\tau `$ zaldarriaga97a ; here we have set $`\tau =0.17`$. The detectability of the tensor B mode is enhanced by the reionization bump knox02 ; kaplinghat03b .

The primary temperature and polarization maps are distorted by the gradient of the projected lensing potential $`\varphi `$. We can estimate $`\varphi `$ from the 4-point function of the temperature and polarization fields okamoto02 . With $`\varphi `$ estimated from the lensed maps, we can clean the lensed B mode. The cleaned and uncleaned $`C_{Bl}^S`$ are shown in Fig. 1. The residual lensing-induced B mode after cleaning is up to 10 times smaller than the uncleaned lensing-induced B mode. The minimum detectable limit of $`r`$ which we can achieve from the mass reconstruction is close to $`2\times 10^5`$ which is 10 times better than with no cleaning knox02 ; kesden02 .

We use the the following cosmological parameters : $`\mathrm{\Omega }_m=0.34`$, $`\mathrm{\Omega }_b=0.05`$, $`\mathrm{\Omega }_V=0.66`$, $`h=0.66`$, $`\tau _{reion}=0.17`$ and $`\sigma _8=0.86`$, and let $`n_T`$ and $`r`$ be free parameters. We use the high sensitive future CMB experiments with noise levels, $`\mathrm{\Delta }_P/\sqrt{2}=\mathrm{\Delta }_T`$ in the range $`\mathrm{\Delta }_T=1\mu K\mathrm{arcmin}`$ to $`15\mu K\mathrm{arcmin}`$, angular resolution in the range $`\theta _b=1.0^{}`$ to $`30.0^{}`$ and full sky coverage ($`f_{sky}=1`$). Here $`\mathrm{\Delta }_P=\omega ^{1/2}`$ and $`\omega `$ is the weight per solid angle for the $`Q`$ and $`U`$ linear polarization Stokes parameters.

The variance of B mode CMB power spectrum, $`\mathrm{\Delta }C_l^B`$, is given by

$`\mathrm{\Delta }C_l^B=\sqrt{{\displaystyle \frac{2}{(2l+1)f_{sky}}}}\left(C_l^{B,T}+C_l^{B,S}+N_l\right),`$ (16)
where $`C_l^{B,T}`$ is the tensorial B mode and $`C_l^{B,S}`$ is the scalar B mode from lensing either before or after cleaning as in knox02 . $`N_l`$ is the experimental noise which is given by

$`N_l=\left({\displaystyle \frac{\pi }{180\times 60}}{\displaystyle \frac{\mathrm{\Delta }_P}{\mathrm{T}_{\mathrm{CMB}}}}\right)^2\mathrm{e}^{l^2\theta _b^2/(8\mathrm{ln}2)}.`$ (17)
Based on the Gaussianity of perturbations, we use the Fisher matrix analysis to estimate the detectability

$`𝐅_{pp^{}}={\displaystyle \underset{l}{}}{\displaystyle \frac{C_l^B}{p}}\left(\mathrm{\Delta }C_l^B\right)^2{\displaystyle \frac{C_l^B}{p^{}}},`$ (18)
where $`p`$ and $`p^{}`$ enumerate the cosmological parameters we consider here. The diagonal elements of the $`𝐅_{pp^{}}^{1/2}`$ are the 1-$`\sigma `$ errors for the parameters press92 .

The slow-roll parameter $`ϵ`$ can be replaced by the measurable quantity $`r`$, the tensor to scalar ratio $`T/S`$, by using the fitting formula knox95  turner95 ,

$`ϵ={\displaystyle \frac{1}{14}}{\displaystyle \frac{1.040.82\mathrm{\Omega }_V+2\mathrm{\Omega }_V^2}{1.00.03\mathrm{\Omega }_V0.1\mathrm{\Omega }_V^2}}r.`$ (19)
The above fitting formula includes the non-negligible contribution to the quadrupole anisotropy from the late-time ISW effect.

## V results and discussion

Before turning to our detectability limits, we survey the $`r`$ vs. $`n_T+2(A_T)^2/(A_S)^2`$ plane. We first rewrite the consistency equation Eq. 14 with Eq. 19,

$`n_T+{\displaystyle \frac{1}{4.8}}r={\displaystyle \frac{1}{4.8}}rr_l,`$ (20)
where $`r_l`$ is the loop corrections, $`r_l\chi _SH^2/M^2`$. The solid line in Fig. 2 is given by setting $`r_l=1`$, its maximum value. These are largest possible departure to the consistency equation. If the observed value of $`n_T+r/4.8`$ is outside the two solid lines in Fig. 2, the single scalar field slow-roll inflation model can be excluded. If the observed value of $`n_T+r/4.8`$ is inside the two solid lines and yet different from zero, we may have a chance to study physics at distances shorter than $`1/M`$. The current upper bound on $`r`$ from the temperature power spectrum is 0.71 bennett03 .

Our detectability limits are shown in Fig. 3. We fixed all parameters except $`r`$ and $`n_T`$ and calculated the Fisher matrix with $`r`$ varying from $`10^5`$ to 0.71. We show the error on the combination $`n_T+r/4.8`$ since we are interested in testing the consistency equation, but $`\sigma (n_T)\sigma (n_T+r/4.8)`$ since $`\sigma (n_T)>>\sigma (r)/4.8`$. As expected, $`\sigma (n_T)`$ decreases as $`r`$ increases and raises the signal level.

From Fig. 3 we see that at $`r<0.1`$, any possible theoretical correction to the consistency equation for slow-roll single field models is beneath the detectability limit. Therefore, observing non-zero $`n_T+r/4.8`$ and $`r<0.1`$ will lead us to exclude the single slow-roll scalar field inflation scenario. At $`r>0.1`$, the loop correction terms begin to show up above the detectability limit. In this case, the broken consistency equation does not necessarily mean the failure of the single slow-roll scalar field inflation. The solid straight line indicates the maximal loop corrections with $`r_l=1`$. Only the broken consistency above this maximal loop corrections will mean the failure of the single slow-roll scalar field inflation at $`r>0.1`$.

We now consider all the next order corrections in Eq. 8. The term, $`2(A_T^4/A_S^4)=(r/4.8)\times (r/9.6)`$, is always below the detectable limit with $`r<0.71`$. Also $`2(A_T^2/A_S^2)(1n_S)=r/4.8(1n_S)`$ is well below the detectability limit in case of $`n_S1`$. Even if $`n_S`$ is much different from 1, we can control this term with the knowledge of $`n_S`$ from CMB scalar power spectrum. The future CMB experiment can determine the $`n_S`$ within $`\sigma (n_S)=0.0024`$ kaplinghat03b . Thus it is obvious that no other correction terms is larger than the maximal loop correction terms, i.e. the solid straight line in Fig. 2 is the maximum theoretical bound which the correction terms in the consistency equation can reach.

In the upper panel of Fig. 3 we show the variation of the angular resolution with fixed $`\mathrm{\Delta }_P`$. As the angular resolution decreases, the ability to clean out the contaminating scalar B mode diminishes and the detectability limit increases. We see that at $`r>0.1`$ cleaning can make up to a $``$50% decrease in the detectability limit. This is due to the improved measurement in the $`l=20`$ to $`200`$ range. At $`r0.01`$ high angular resolution is less important, since the dominant source of information is now at $`l<20`$ which is unaffected by the scalar contamination.

In the lower panel of Fig. 3 we show the variation of $`\mathrm{\Delta }_P`$ with fixed angular resolution. As $`\mathrm{\Delta }_P`$ increases, the noise power becomes larger than the cleaned, and then even the uncleaned, scalar B mode power. This increased noise reduces the maximum observable tensor $`l`$ and adds significant noise all across the tensor B mode spectrum rise from $`l20`$ to $`l=100`$. Thus there is a strong sensitivity to increases in the noise above our fiducial value.

The cosmological parameter with the most impact on the tensor spectrum is $`\tau `$. Although $`\tau `$ can make a big difference for the detectability limit of $`r`$ knox02 ; kaplinghat03b , it has little impact on the detectability limits for $`n_T+r/4.8`$. The $`r`$ limit is improved by increased $`\tau `$ since the ‘reionization bump’ at $`l<20`$ has $`C_l\tau ^2`$. In contrast, for acceptable values of $`\tau `$, and $`r\begin{array}{c}>\hfill \\ \hfill \end{array}0.01`$, the error in $`n_T+r/4.8`$ is dominated by uncertainties in the tensor power spectrum at $`l>20`$. Here the only effect of reionization is a suppression of power by $`exp(2\tau )`$.

Our analysis has ignored polarized emission from galactic and extragalactic sources. Multi–frequency observations can be used to clean out these signals based on their distinct spectral shapes. However, residual contamination is unavoidable and will also limit the ability of observations to study the consistency equation. As we learn more about polarized foreground emission, these will likely have a big impact on observing strategies and forecasted $`n_T+r/4.8`$ detectability limits below some value of $`r`$. Our forecasts should therefore be viewed as lower limits.

We now turn our attention to the signature of the short distance physics; i.e., how well can we detect a non-zero value of $`r_l\chi H^2/M^2`$? Fig. 4 shows the narrow window for the detectability of $`r_l`$ which can be seen at $`r>0.1`$. As Kaloper et. al. pointed out, we cannot see the new physics at $`r_l<0.1`$, but some M theories with proper compactification give $`r_l>0.1`$ kaloper02 .

The window for probing the new physics is very narrow at $`r>0.1`$ and $`r_l>0.1`$. But it is a clean window from any next order correction in the slow roll parameters, since the next order corrections in Eq. 8 is beneath the detectability limit at this window. We conclude it is possible to probe physics at distances near $`1/M`$ as long as $`r>0.1`$ and $`M`$ is very close to $`H`$.

The dotted line in Fig. 4 is the forecasted constraint from the uncleaned B mode with the same experiment ($`\mathrm{\Delta }_P=3\sqrt{2}\mu K\mathrm{arcmin}`$ $`\&`$ $`\theta _b=3^{}`$). We get the solid line by cleaning the scalar B mode with the estimated lensing potential. If the reduced Planck mass is truly such a small amount, i.e. $`r_l>0.1`$, then even a small amount of improvement in $`\sigma (r_l)`$ will be valuable. As we see in Fig. 4, the lensing potential reconstruction improves the detectability of $`r_l`$ by about 50%. If we can detect the tensor power spectrum at $`r>0.1`$, the uncleaned B mode can probe the tensor power spectrum well. But we will want the cleaned B mode to probe to even shorter distances.

Wands et al. wands02  have studied the consistency equation for two and more scalar fields. For two scalar fields there is a generalized consistency equation giving the tensor perturbation to scalar curvature perturbation ratio proportional to $`n_T`$ times an isocurvature correlation angle. For more than two fields this becomes an inequality, providing an upper bound on this tensor-to-scalar ratio. Thus observation of departure from this generalized consistency equation (by more than allowed by loop corrections) would rule out two–field models and an observed violation of the inequality would rule out all slow-roll models of inflation.

## VI Conclusions

The tensor perturbation spectrum is a more direct probe of inflation than the scalar perturbation spectrum and may provide us with highly valuable information about the physics of inflation. We have quantified how well idealized versions of future experiments can probe the tensor perturbation spectrum and, in particular, test the inflationary consistency equation. Detectable departures may come from additional fields or short–distance corrections to the inflaton’s effective field theory. We have shown that for $`r\begin{array}{c}>\hfill \\ \hfill \end{array}0.01`$, even though high resolution does not improve the detectability of $`r`$, high resolution does improve the detectability of departures from the consistency equation.

We thank Nemanja Kaloper for his feedback on a draft version of this manuscript and Andreas Albrecht, Eugene Lim and Sayan Basu for useful conversations. This work was supported in part by NASA NAG5-11098.


text:
# Spin-distribution functionals and correlation energy of the Heisenberg model

## I Introduction

In this paper we study the ground-state energy, correlation energy and related quantities of the Heisenberg model. The homogeneous Heisenberg model is defined by the Hamiltonian

$$\widehat{H}_0=J\underset{ij}{}\widehat{𝐒}_i\widehat{𝐒}_j,$$
(1)
where the $`\widehat{𝐒}_i`$ are spin vector operators satisfying $`\widehat{𝐒}_i^2|Sm=S(S+1)|Sm`$ and $`\widehat{S}_{i,z}|Sm=m|Sm`$, and $`S`$ and $`m`$ are the spin quantum numbers of the particles under study. Although in accordance with common terminology the $`\widehat{𝐒}_i`$ are called spin operators, they really represent total angular momentum and are not restricted to be of purely spin origin. $`ij`$ indicates a sum over nearest neighbors on a lattice of dimensionality $`d`$, and $`J`$ is the spin-spin interaction constant, parametrizing the exchange interaction of the underlying microscopic Hamiltonian. For antiferromagnetism $`J>0`$, while for ferromagnetism $`J<0`$. This model was originally proposed in 1926 to explain ferromagnetism in transition metals, but has since then found a large number of other applications to the magnetic properties of matter. Recent examples are antiferromagnetic chains in complex oxides and other low-dimensional magnets  or studies of magnetic effects on crystal-field splittings in rare-earth compounds.

The inhomogeneous Heisenberg model, characterized by broken translational symmetry, is obtained by adding a spatially varying magnetic field to $`\widehat{H}_0`$,

$$\widehat{H}=J\underset{ij}{}\widehat{𝐒}_i\widehat{𝐒}_j+\underset{i}{}𝐁_i\widehat{𝐒}_i,$$
(2)
where $`𝐁_i`$ can either be an externally applied field or an internal field due to magnetism in the system. A variety of different sources and manifestations of the inhomogeneity $`𝐁_i`$ has been studied in the recent literature, often in conjunction with the synthesis and investigation of real materials, whose magnetic properties are necessarily spatially inhomogeneous, but still to some extent describable by modified Heisenberg models. The interpretation of experimental data for realistic materials in terms of the Heisenberg model, in particular in the presence of staggered or otherwise spatially varying magnetic fields, must be based on a solid understanding of the behaviour of the model (2) in the presence of inhomogeneity.

The homogeneous Heisenberg model in $`d=1`$ dimension and for $`S=1/2`$ has an exact analytical solution in terms of the Bethe Ansatz, but the same Ansatz does not work in higher dimensions, in which no exact solution is known. It is also hard to generalize to inhomogeneous situations. In the present paper we combine exact and approximate results obtained within a variety of different approaches and techniques, to provide a systematic analysis of the ground-state and correlation energy of the Heisenberg model both in the ferro and in the antiferromagnetic case and for $`d=1,2,3`$ dimensions.

In Sec. II we provide a comparative analysis of available expressions for the ground-state energy of the homogeneous Heisenberg model as a function of spin $`S`$, dimenionality $`d`$, and coupling constant $`J`$. This section also contains a proposal for an improved expression that goes beyond those available in the literature in taking into account a Bethe Ansatz result for $`S=1/2`$. In Sec. III we use concepts of density-functional theory to extend the utility of the homogeneous results discussed in the preceeding section to inhomogeneous situations. This section includes a proof of a Hohenberg-Kohn-type theorem for a large class of generalized Heisenberg models, and a proposal for a simple local-density approximation. In Sec. IV we then study the correlation energy in homogeneous and inhomogeneous Heisenberg models, in order to assess the importance of correlations and quantum fluctuations as a function of dimensionality and spin. As an explicit example for a physically interesting type of inhomogeneity we consider a linear spin-density wave, and explore the differences between a mean-field and a density-functional treatment of the resulting inhomogeneous spin distribution.

## II Homogeneous Heisenberg models: Ground-state energy as function of spin

This section provides a brief review of what is known about the ground-state energy of homogeneous Heisenberg models. Although the expressions collected below for $`J>0`$ and $`J<0`$ and $`d=1,2,3`$ are given at various places in the literature, we have not found a systematic collection and comparison at one single place. For the convenience of the reader and future reference we therefore provide such a comparison below. We also add a new expression to the list \[Eq. (19)\], which is a slight improvement on one of the earlier results.

### A Ferromagnetic case

Let us first consider the ferromagnetic case, which is much simpler than the antiferromagnetic one. At zero temperature all spins are parallel, and the corresponding spin operators commute with each other. The exact ground-state energy is then the same as that obtained in the mean-field approximation, and is given by

$$E_0^{FM}(S,J,z)=J\frac{z}{2}NS^2,$$
(3)
where $`z`$ is the number of nearest neighbours, which on linear, square and cubic lattices is related to the dimensionality by $`d=z/2`$ and, as above, $`J<0`$ for ferromagnetism. In Fig. 1 we show the resulting curves for the energy per site and interaction strength

$$e_0^{FM}(S,d)=\frac{1}{N|J|}E_0^{FM}(S,J,z=2d)=dS^2,$$
(4)
for one, two and three dimensions.

### B Antiferromagnetic case

The antiferromagnetic (AFM) case is much more complicated than the ferromagnetic one, because in spite of its name the ground-state of the antiferromagnetic Heisenberg model is not simply the ‘antiferromagnetic’ state consisting of alternating spin up and spin down states with respect to a fixed direction (i.e., the Neel state), but a quantum superposition of states involving also spins along the perpendicular axes. In the one-dimensional $`S=1/2`$ case the structure of the corresponding ground-state for $`N\mathrm{}`$ is known exactly by means of the Bethe Ansatz. The corresponding ground-state energy is

$`E_0^{AFM}(S={\displaystyle \frac{1}{2}},J,d=1)`$ (5)
$`=E_0^{FM}(S={\displaystyle \frac{1}{2}},J,z=2)JN\mathrm{ln}2.`$ (6)
For the energy per site and interaction strength one obtains from this

$`e_0^{AFM}(S={\displaystyle \frac{1}{2}},d=1)={\displaystyle \frac{1}{NJ}}E_0^{AFM}(S={\displaystyle \frac{1}{2}},J,d=1)`$ (7)
$`={\displaystyle \frac{1}{4}}\mathrm{ln}2=0.44314718.`$ (8)
Similar exact results are not available in the general case, for arbitrary $`S`$ and $`d`$. However, a set of useful approximate expressions was derived in two early papers by Anderson. In the first of these it is shown by means of a variational argument that the energy of the antiferromagnetic ground state must lie in the interval

$$\frac{z}{2}S^2\left(1+\frac{1}{zS}\right)e_0^{AFM}(S,z)\frac{z}{2}S^2,$$
(9)
where $`z=2d`$ is again the coordination number of the linear, square or cubic lattice under study. A simple estimate is obtained by using the center of this interval, i.e.,

$$e_0^{AFM}(S,z)\frac{z}{2}S^2\left(1+\frac{1}{2zS}\right),$$
(10)
but the quality of this estimate, which is quite good for $`d=3`$, deteriorates for $`d=2`$ and $`d=1`$. A numerical calculation based on spin-wave theory leads to the more precise results

$`e_0^{AFM}(S,d=1)`$ $`=`$ $`S^2+\left({\displaystyle \frac{2}{\pi }}1\right)S`$ (11)
$`=`$ $`S^2\left(1+{\displaystyle \frac{0.36338}{S}}\right)`$ (12)
$`e_0^{AFM}(S,d=2)`$ $`=`$ $`2S^2\left(1+{\displaystyle \frac{0.158}{S}}\right)`$ (13)
$`e_0^{AFM}(S,d=3)`$ $`=`$ $`3S^2\left(1+{\displaystyle \frac{0.097}{S}}\right).`$ (14)
We can assess the quality of these expressions by substituting $`S=1/2`$ in the first of them. The result $`e_0^{AFM}(S=\frac{1}{2},d=1)=0.43169`$ is within $`2.6\%`$ of the exact Bethe Ansatz value reported above.

Indeed, significant improvement over Eq. (11) has only been obtained recently, with the use of modern computing facilities and advanced numerical techniques. In such work Lou et al.  used (50 years after Ref. ) the density-matrix renormalization group (DMRG) to calculate corrections to Eq. (11) for values of $`S`$ ranging from $`1/2`$ to $`5`$ in steps of $`1/2`$. These authors propose a fit to their numerical data which in our present notation reads

$`e_0^{AFM,fit1}(S,d=1)=S^2+\left({\displaystyle \frac{2}{\pi }}1\right)S0.03262`$ (15)
$`0.0030{\displaystyle \frac{1}{S}}\left(0.338{\displaystyle \frac{0.28}{S}}\right)e^{\pi S}\mathrm{cos}(2\pi S).`$ (16)
We note that for $`S=1/2`$, where it predicts $`e_0^{AFM,fit1}(S=\frac{1}{2},d=1)=0.516459`$, this fit is actually worse than the earlier expression (12), deviating by $`17\%`$ from the exact Bethe Ansatz value. On the other hand, as shown in Ref.  by comparison with DMRG data and other highly precise numerical results, the fit is excellent for higher values of $`S`$.

In order to obtain a closed expression that can also be applied at $`S=1/2`$, a slight modification to the fit by Lou et al. is sufficient. To this end we propose the alternative expression

$`e_0^{AFM,fit2}(S,d=1)=S^2+\left({\displaystyle \frac{2}{\pi }}1\right)S`$ (17)
$`0.032620.0030{\displaystyle \frac{1}{S}}+0.0015{\displaystyle \frac{1}{S^3}}`$ (18)
$`\left(0.338{\displaystyle \frac{0.28}{S}}+{\displaystyle \frac{0.035}{S^3}}\right)e^{\pi S}\mathrm{cos}(2\pi S),`$ (19)
which differs from (16) in the inclusion of two cubic terms in $`1/S`$. The value at $`S=1/2`$ predicted by this expression, $`e_0^{AFM,fit2}(S=\frac{1}{2},d=1)=0.446253`$, deviates by only $`0.7\%`$ from the exact Bethe Ansatz value.

Figures 2 and 3 display the various AFM energy expressions collected above. In Fig. 2 we compare the rigorous but rather wide interval provided by expression (9), with the spin-wave results (12) - (14) and (in $`d=1`$) the DMRG data of Ref. . Obviously, on this scale the spin-wave expression (12) already provides an excellent approximation to the DMRG data. Neither of the two fits (16) and (19) can be distinguished from the much simpler expression (12) on the scale of the figure. Unfortunately, no highly precise numerical reference data, similar to the DMRG results of Ref. , seem to be available in $`d=2`$ and $`d=3`$, but the approximations leading to the simple analytical formulae given above are expected to work better as $`d`$ increases. This expectation is corroborated by noting that the rigorous interval (9) shrinks with increasing $`d`$.

Interestingly, both the numerically highly precise DMRG data of Ref.  (in $`d=1`$) and the spin-wave expressions (12) to (14) (in $`d=1,2,3`$) systematically lie closer to the more negative boundary of the interval than to the less negative one, and in $`d=1`$ the DMRG values are still a little closer to this boundary than the curve predicted by Eq. (12). This shows that the lower bound in Eq. (9) is tighter than the upper one. The simple estimate (10), on the other hand, by construction falls in the middle of the interval and becomes less reliable for lower $`d`$. In the interest of readability we have not displayed the curves corresponding to this estimate in the figures.

Figure 3 shows that on a smaller scale the differences between the more precise expressions become important. Here we compare the two fits, (16) and (19), to the DMRG data. To make the details of the fits, and the interesting oscillatory structure they display, clearly visible, we have subtracted the spin-wave expression (12), which is common to both fits. The fit proposed above, Eq. (19), is slightly inferior to the one developed by Lou et al., Eq. (16), around $`S=3/2`$, but unlike the latter recovers the exactly known $`S=1/2`$ data point to within less than one percent.

In the present paper we are mainly concerned with the homogeneous or inhomogeneous Heisenberg model on linear, square and cubic lattices. Expressions (or numerical values) for the ground-state energy can also be derived for many other variations of the Heisenberg model, such as lattices with helical boundary conditions, or with anisotropic interactions. Although we do not consider such models in the present paper, many of our results can be extended to them in a straightforward way.

## III Inhomogeneous Heisenberg models: Spin-distribution functionals

Based on the analysis of the preceeding section we recommend the use of expressions (12) to (14) in calculations requiring simple expressions for the ground-state energy of the homogeneous antiferromagnetic Heisenberg model in one, two, and three dimensions. In one dimension, where the simple expressions fare worst, either of the two fits (16) and (19) provides a significant improvement in accuracy, but only the latter recovers the Bethe Ansatz value at $`S=1/2`$. However, the utility of any of these expressions is rather limited due to the restriction to spatial homogeneity. Externally applied magnetic fields that vary in space, calculations of magnetic effects on crystal-field splitting, description of nontrivial internal order, etc., require use of the inhomogeneous Heisenberg model. Unfortunately, if translational invariance is broken the Bethe Ansatz, spin-wave theory, DMRG and most other approaches encounter very significant computational difficulties.

In the case of ab initio calculations a many-body technique that has had considerable success in the application to inhomogeneous systems is density-functional theory (DFT), but it is not very common to apply DFT also to model Hamiltonians. However, following pioneering work by Gunnarsson and Schönhammer, DFT was recently formulated and applied for the one-dimensional Hubbard model. In this section we build on this experience to explore how DFT can become a useful tool also in studies of the inhomogeneous Heisenberg model. To this end we prove, in subsection III A, a Hohenberg-Kohn-type theorem for a wide class of generalized Heisenberg models (of which the models discussed above are special cases). In subsection III B we then use this theorem and the explicit expressions discussed in Sec. II to construct a simple local-density approximation for inhomogeneous Heisenberg models.

### A Hohenberg-Kohn theorem for generalized Heisenberg models

A first question that must be answered before DFT can be usefully employed is what the fundamental variable is. In ab initio DFT one mostly chooses the particle density $`n(𝐫)`$ or its spin-resolved counterpart $`n_\sigma (𝐫)`$, although other choices are occasionally useful. In the case of the Hubbard model the basic variable is the site occupation number $`n_i`$. In the present case we propose to use the spin vector $`𝐒_i`$, which is the only fundamental dynamical variable appearing in the definition of the Heisenberg model.

In the interest of generality, in the present section we consider a generalized Heisenberg model of the form

$$\widehat{H}_g=\underset{ij}{}J_{ij}\widehat{𝐒}_i\widehat{𝐒}_j+\underset{i}{}\widehat{𝐒}_i𝐁_i.$$
(20)
Unlike in Eqs. (1) and (2) the sum in the first term on the right-hand side is not restricted to nearest neighbours, and the interaction $`J_{ij}`$ can depend in any way on the indices of the involved sites. In particular, it can extend to next-nearest neighbours and beyond, or alternate between ferromagnetic and antiferromagnetic along some direction in the crystal. Both of these features are found in realistic magnetic crystals. This relaxation of constraints on $`J`$ may appear a considerable complication, but it turns out that the proof of the Hohenberg-Kohn theorem is essentially unaffected by the extra generality. (As pointed out above, we do not consider anisotropic Heisenberg models, in which $`J`$ couples differently to different components of $`𝐒`$, in this paper, but the generalization of the theorem to this case is straightforward.)

Following the steps of Hohenberg and Kohn, we now consider two Hamiltonians with same interaction $`J_{ij}`$, but exposed to two different magnetic fields $`𝐁_i`$ and $`𝐁_i^{}`$. Thus

$`\widehat{H}\mathrm{\Psi }=\left[{\displaystyle \underset{i,j}{}}J_{ij}\widehat{𝐒}_i\widehat{𝐒}_j+{\displaystyle \underset{i}{}}\widehat{𝐒}_i𝐁_i\right]\mathrm{\Psi }=E_0\mathrm{\Psi }`$ (21)
$`\widehat{H}^{}\mathrm{\Psi }^{}=\left[{\displaystyle \underset{i,j}{}}J_{ij}\widehat{𝐒}_i\widehat{𝐒}_j+{\displaystyle \underset{i}{}}\widehat{𝐒}_i𝐁_i^{}\right]\mathrm{\Psi }^{}=E_0^{}\mathrm{\Psi }^{},`$ (22)
where $`E_0`$ and $`E_0^{}`$ are the ground-state energies in the fields $`𝐁_i`$ and $`𝐁_i^{}`$, and $`\mathrm{\Psi }`$ and $`\mathrm{\Psi }^{}`$ are the corresponding ground-state wave functions.

As a consequence of the variational principle we have the inequality

$$E_0=\mathrm{\Psi }|\widehat{H}|\mathrm{\Psi }<\mathrm{\Psi }^{}|\widehat{H}|\mathrm{\Psi }^{},$$
(23)
since $`\mathrm{\Psi }^{}`$ is not the ground-state wave function belonging to $`\widehat{H}`$ (assumed nondegenerate). By adding and subtracting the term $`_i\widehat{𝐒}_i𝐁_i^{}`$ on the right-hand side, the inequality becomes

$$E_0=\mathrm{\Psi }|\widehat{H}|\mathrm{\Psi }<\mathrm{\Psi }^{}|\widehat{H}^{}|\mathrm{\Psi }^{}+\underset{i}{}\mathrm{\Psi }^{}|\widehat{𝐒}_i(𝐁_i𝐁_i^{})|\mathrm{\Psi }^{}.$$
(24)
Here the first term on the right-hand side is just the ground-state energy $`E_0^{}`$, of Hamiltonian $`\widehat{H}^{}`$. With the abbreviations $`\mathrm{\Delta }𝐁_i=𝐁_i𝐁_i^{}`$, $`𝐒_i=\mathrm{\Psi }|\widehat{𝐒}_i|\mathrm{\Psi }`$ and $`𝐒_i^{}=\mathrm{\Psi }^{}|\widehat{𝐒}_i|\mathrm{\Psi }^{}`$ the preceeding equation then becomes

$$E_0<E_0^{}+\underset{i}{}𝐒_i^{}\mathrm{\Delta }𝐁_i.$$
(25)
Now we repeat the same argument starting with the Hamiltonian $`\widehat{H}^{}`$. The variational principle guarantees that

$$E_0^{}=\mathrm{\Psi }^{}|\widehat{H}^{}|\mathrm{\Psi }^{}<\mathrm{\Psi }|\widehat{H}^{}|\mathrm{\Psi }.$$
(26)
By adding and subtracting the term $`_i\widehat{𝐒}_i𝐁_i`$, we obtain, in the same way as before,

$$E_0^{}<E_0\underset{i}{}𝐒_i\mathrm{\Delta }𝐁_i.$$
(27)
Addition of Eqs. (25) and (27) leads to

$$E_0+E_0^{}<E_0+E_0^{}+\underset{i}{}(𝐒_i^{}𝐒_i)\mathrm{\Delta }𝐁_i.$$
(28)
If we now assume that $`𝐒_i^{}=𝐒_i`$, i.e., that the two spin distributions corresponding to the two different wave functions $`\mathrm{\Psi }`$ and $`\mathrm{\Psi }^{}`$ are identical, then the previous equation reduces to the contradiction

$$E_0+E_0^{}<E_0+E_0^{}.$$
(29)
This contradiction shows that two distinct nondegenerate ground states can never lead to the same spin distribution. Hence, given some arbitrary spin distribution $`𝐒_i`$ there is at most one nondegenerate wave function which gives rise to it. In other words: the spin distribution uniquely determines the wave function. This means that the wave function is a functional of the spin distribution, i.e., $`\mathrm{\Psi }=\mathrm{\Psi }[𝐒_i]`$. This is the statement of the Hohenberg-Kohn theorem for the Heisenberg model.

For completeness we mention that the above proof by contradiction, patterned after the one first presented by Hohenberg and Kohn in the ab initio case, is not the only possible one. The constrained-search technique of Levy  and Lieb  is also easily adapted to the present case. The ground-state wave function in this approach is uniquely defined by its spin distribution as the wave function that minimizes $`\mathrm{\Psi }|\widehat{H}|\mathrm{\Psi }`$ and reproduces $`𝐒_i`$. This minimization defines the functional

$$E_{LL}[𝐒_i]=\underset{\mathrm{\Psi }𝐒_i}{\mathrm{min}}\mathrm{\Psi }|\widehat{H}\mathrm{\Psi }.$$
(30)
whose minimum is the ground-state energy.

An immediate consequence of either formulation of the proof is that the ground-state expectation value of any observable $`\widehat{O}`$, is also a functional of the spin distribution, defined via

$$O[𝐒_i]=\mathrm{\Psi }[𝐒_i]|\widehat{O}|\mathrm{\Psi }[𝐒_i],$$
(31)
and this functional is the same regardless of the strength and direction of the magnetic field $`𝐁_i`$, i.e., it is universal with respect to external fields. Note that the theorem applies to any ground-state observable. For example, it implies that also all multi-spin correlation functions of the general form

$$C_{n,n+1,n+2,\mathrm{}}:=\mathrm{\Psi }|\widehat{𝐒}_n\widehat{𝐒}_{n+1}\widehat{𝐒}_{n+2}\mathrm{}|\mathrm{\Psi }$$
(32)
are uniquely determined by the single-spin expectation value $`𝐒_n=\mathrm{\Psi }|\widehat{𝐒}_n|\mathrm{\Psi }`$. This is trivially true for the nearest-neighbor correlation function $`C_{n,n+1}^{hom}`$ of a homogeneous one-dimensional system, which as a consequence of the definition of the homogeneous Hamiltonian (1) is simply given by

$$C_{n,n+1}^{hom}=\frac{1}{NJ}E_0(S),$$
(33)
but the above proof guarantees that the more complicated correlation functions involving more than two spins and/or spatially inhomogeneous spin distributions are, in principle, also functions of $`𝐒_i`$ only.

### B Local-density approximation

Another consequence of this Heisenberg-model formulation of the Hohenberg-Kohn theorem is that the model’s ground-state energy and spin distribution can be obtained by application of the variational principle to spin distributions, instead of wave functions. In complex situations this can be a major simplification, but to extract this information is, of course, still highly nontrivial. The most straightforward thing to do would be to set up an approximation for the total energy of the system under study as a functional of the spin distribution, and to minimize with respect to $`𝐒_i`$. In ab initio DFT this is not the preferred way to proceed because it turns out to be hard to conceive good density functionals for the kinetic energy. In practical applications of ab initio DFT one therefore commonly employs an indirect minimization scheme, leading to the widely used Kohn-Sham equations. Although this could also be done in the present case, there is no need for introducing a Kohn-Sham system for the Heisenberg model, since there is no kinetic-energy term in the first place. Direct minimization of total-energy expressions seems much more convenient (and more analogous to the way the model is usually treated in statistical physics) than indirect minimizations. In order to explore how such a direct minimization can proceed we first construct, in this subsection, a local-density approximation for the simpler Heisenberg models discussed in the preceeding section.

Let us write the two contributions to the ground-state energy of the inhomogeneous Heisenberg model as $`E_J`$ and $`E_B`$, which are the ground-state expectation values of the first and second term on the right-hand side of Eq. (2), respectively. The mean-field approximation for $`E_J`$ yields

$`E_0^{MF}[𝐒_i]=J{\displaystyle \underset{ij}{}}𝐒_i𝐒_j+{\displaystyle \underset{i}{}}𝐒_i𝐁_i`$ (34)
$`E_J^{MF}[𝐒_i]+E_B[𝐒_i],`$ (35)
where, as above, $`𝐒_i=\mathrm{\Psi }|\widehat{𝐒}_i|\mathrm{\Psi }`$. In Sec. IV we quantify the error made by the neglect of correlation effects arising from use of $`E_J^{MF}[𝐒_i]`$ in place of $`E_J[𝐒_i]`$.

A guideline for the construction of better functionals than $`E_J^{MF}[𝐒_i]`$ is provided by ab initio DFT  or recent work on the Hubbard model. In the former, the total energy of an arbitrarily inhomogeneous system is written as

$$E_0[n(𝐫)]=T_s[n(𝐫)]+E_H[n(𝐫)]+E_v[n(𝐫)]+E_{xc}[n(𝐫)],$$
(36)
where $`T_s`$ is the noninteracting kinetic energy,

$$E_H[n(𝐫)]=\frac{1}{2}d^3rd^3r^{}\frac{n(𝐫)n(𝐫^{})}{|𝐫𝐫^{}|}$$
(37)
the Hartree energy, and $`E_v`$ the potential energy arising from the external field $`v(𝐫)`$. The local-density approximation (LDA) for the exchange-correlation ($`xc`$) energy is

$$E_{xc}[n(𝐫)]E_{xc}^{LDA}[n(𝐫)]=d^3re_{xc}(n)|_{nn(𝐫)}.$$
(38)
This expression locally substitutes the $`xc`$ energy of the inhomogeneous system by the one of a homogeneous system of same density. The necessary input expression for $`e_{xc}(n)`$ is obtained by subtracting the Hartree and noninteracting kinetic energy from the ground-state energy of the homogeneous system, $`e_0(n)`$.

In the present context we write, in analogy to Eq. (36),

$$E_0[𝐒_i]=E_J^{MF}[𝐒_i]+E_B[𝐒_i]+E_c[𝐒_i],$$
(39)
where $`E_J^{MF}`$ is defined in Eq. (35), $`E_B`$ is the potential energy arising from the external field $`𝐁_i`$, and $`E_c`$ is by definition the difference between the mean-field result and the correct one, i.e., the correlation energy. (There is no Heisenberg-model counterpart to the kinetic energy term, and we avoid the expression ‘exchange-correlation energy’ because in common terminology the entire Heisenberg Hamiltonian is due to ‘exchange’.)

To obtain an explicit scheme we now propose to approximate, in analogy to (38),

$$E_c[𝐒_i]E_c^{LDA}[𝐒_i]=\underset{i}{}e_c(S)|_{S|𝐒_i|},$$
(40)
where $`e_c(S)`$ is obtained by subtracting the mean-field energy, $`dS^2`$, from the homogeneous expressions for $`e_0(S)`$ discussed in Sec. II. As an explicit example, the LDA approximation for the correlation energy of an inhomogeneous antiferromagnetic Heisenberg model in one dimension becomes

$$E_{c,AFM,d=1}^{LDA}[𝐒_i]=J\left(\frac{2}{\pi }1\right)\underset{i}{}|𝐒_i|,$$
(41)
where we used Eq. (11) for $`e_0(S)`$. Of course Eqs. (16) or (19) can be used in the same way in $`d=1`$, and Eqs. (13) and (14) in $`d=2`$ and $`d=3`$, respectively. The full ground-state energy is then for any $`d`$ approximated as

$$E_0[𝐒_i]E_0^{LDA}[𝐒_i]=E_J^{MF}[𝐒_i]+E_B[𝐒_i]+E_c^{LDA}[𝐒_i].$$
(42)
Clearly Eq. (40) is a rather simple approximation, whose quality may vary widely depending on the circumstances (e.g., values of $`J`$ and $`d`$, or spatial dependence of $`𝐁_i`$). At present it is motivated mainly by the considerable practical success of its counterpart in ab inito DFT, and by the encouraging results obtained recently with a Bethe-Ansatz based LDA for inhomogeneous Hubbard models. It is clear, however, that the LDA contains essential correlation effects not accounted for by the mean-field expression (35). In spite of the extra term, minimization of (39) with (40) is no more complicated than that of (35). Eq. (40) thus shows one way in which the expressions listed in Sec. II for homogeneous systems can be applied to inhomogeneous situations. A simple application of these ideas is worked out in Sec. IV B.

### C A scaling hypothesis

An interesting feature of the functionals obtained by combining Eq. (40) with the explicit formulae of Sec. II is that the resulting expressions depend explicitly on the interaction $`J`$ and the dimensionality $`d`$. The dependence of the ab initio functionals on these parameters is not well known, and in particular the $`d`$-dependence of the functional is still subject of many ongoing investigations. Even in the much simpler case of the Hubbard model it is only the interaction dependence which is featured explicitly in the available functionals, whereas the dependence on dimensionality is essentially unknown. In this context it may be useful to have, for the Heisenberg model, a number of simple expressions that depend explicitly on dimensionality and interaction, so that the role of these parameters in the functional can be explored in a simplified environment.

As an explicit example, we consider scaling properties of the functional as a function of dimensionality $`d`$. The Hartree-like term $`S^2`$ in Eqs. (12) to (14) clearly scales linearly with $`d`$. Hence

$$e_J^{MF}(d)=de_J^{MF}(d=1).$$
(43)
Interestingly, the correlation energy contribution $`S`$ also obeys a similar, albeit less obvious, scaling law. From the explicit expressions (12) to (14) for $`e_0^{AFM}(d)`$ one obtains for the relation between the ratio of the correlation energies and the ratio of the dimensionalities

$$\frac{e_c(d=2)}{e_c(d=1)}=0.870=\left(\frac{2}{1}\right)^x$$
(44)
and

$$\frac{e_c(d=3)}{e_c(d=2)}=0.921=\left(\frac{3}{2}\right)^y,$$
(45)
where $`x`$ and $`y`$ are exponents to be determined. Numerically one finds $`x=0.201`$ and $`y=0.203`$. The near-equality of these two exponents among each other and to the integer fraction $`1/5`$ leads us to conjecture the following dimensional scaling law:

$$e_c(d)=d^\eta e_c(d=1),$$
(46)
where the scaling exponent $`\eta =1/5`$. This scaling law accounts for the numbers in Eqs. (12) to (14) to within $`10^3`$.

Of course, at present the scaling law (46) is only a conjecture, but one that is consistent with the numbers of spin-wave theory. It also correctly predicts that as $`d\mathrm{}`$ the correlation energy vanishes, leaving behind only the mean-field contribution to the total energy. Since very little is known about the dimension dependence of density functionals we cannot say at present whether the existence of such a law is a mere coincidence, a particular property of the Heisenberg model, or a general phenomenon, but we hope that our observation of dimensional scaling stimulates further research along these lines.

One practical use that can be made of Eq. (46) is to convert an approximate functional obtained for some value of $`d`$ into one for another dimensionality. Counterparts to this property for other Hamiltonians would be interesting not only for ab initio calculations (in which many results are known for $`d=3`$, but much less in $`d=2`$ or $`d=1`$), but also in the case of the Hubbard model, in which the LDA functional is known only for $`d=1`$.

## IV Correlation energy of the antiferromagnetic Heisenberg model

In this section we apply the results obtained above to a study of the correlation energy of the antiferromagnetic Heisenberg model. In Sec. IV A we compare the homogeneous expressions of Sec. II with their mean-field approximation, to assess the importance and behaviour of the correlation energy. In Sec. IV B we study a physically interesting inhomogeneity, a spin-density wave, with the LDA functional (41).

### A Homogeneous system

As in the previous section we define the correlation energy as the difference between the total ground-state energy and its mean-field approximation. For a homogeneous system on a linear, square or cubic lattice the latter yields

$$E_0^{MF}(S,J,d)=JdNS^2$$
(47)
and thus $`e_0(S)=dS^2`$. In the inset of Fig. 4 we plot the difference between this value and the total energy expressions Eqs. (12), (13) and (14). For one dimension we also plot the difference between the mean-field result and the more precise expression (19). These differences represent the absolute size of the correlation energy. In the main part of Fig. 4 we display the relative size of the correlation energy as compared to the mean-field energy. Several conclusions can be drawn from inspection of these curves:

(i) The inset of Fig 4 shows that the absolute size of the correlation energy increases towards larger spins. This seems counterintuitive, because larger spins should more closely mimick the classical limit, in which there are no quantum fluctuations and the mean-field approximation becomes exact in the ground state. However, as shown in the main figure, the relative weight of the correlation energy as compared to the mean-field energy decreases towards larger spins. Interestingly, the naive expectation that correlations should become less important near the classical limit is thus only true in relative terms, but not in absolute ones.

(ii) On similar grounds one would expect that correlations become less important for larger dimensionality. This is confirmed both by the main figure and the inset, showing that correlations decrease in absolute size and relative to the mean-field energy as $`d`$ increases. The way the $`d`$-dependence approaches the classical limit is thus qualitatively different from the way the spin-dependence does.

(iii) The mean-field energy is not reliable for any dimensionality $`d3`$ and $`S<5`$, leading to errors that can be larger than $`J`$ in absolute size and larger than $`50\%`$ in relative terms. This observation puts tight limits on the reliability of this rather widely used approximation.

(iv) The improved treatment of correlations in $`d=1`$, represented by the curves labeled ‘DMRG fit’, does not invalidate conclusions (i), (ii), and (iii), obtained on the basis of the spin-wave expressions (12) to (14). However, both the main figure and the inset of Fig. (4) show that it enhances the importance of correlations with respect to the mean-field values, as compared to the simpler expressions.

### B Example of an inhomogeneous system: a linear spin-density wave

As an example of a truly inhomogeneous situation, to which our LDA functional (40) can be applied, we now consider a simple but physically interesting inhomogeneity, namely a spin-density wave (SDW) imposed by an external field on a chain with antiferromagnetic coupling.

We model the SDW state by taking

$$𝐒_n=S𝐮_x\mathrm{cos}\varphi _n,$$
(48)
where $`\varphi _n=2\pi (n1)/\lambda `$ and $`𝐮_x`$ denotes the unit vector in the $`x`$ direction. This choice describes a linear SDW of amplitude $`S`$ and wave length $`\lambda `$, polarized along the $`x`$-direction. (The lattice is taken to be a chain along the $`z`$-direction.) The corresponding mean-field energy is

$`E_0^{MF}[𝐒_i]=J{\displaystyle \underset{n=1}{\overset{N1}{}}}𝐒_n𝐒_{n+1}+{\displaystyle \underset{n=1}{\overset{N}{}}}𝐒_n𝐁_n`$ (49)
$`E_J^{MF}[𝐒_i]+E_B[𝐒_i],`$ (50)
where $`N`$ is the number of lattice sites, and $`𝐁_n`$ is a magnetic field that can be thought of as either externally applied \[thus forcing the system into a state with spin distribution (48)\] or generated self-consistently, or a combination of both. The LDA approximation for the ground-state energy is, on the other hand,

$`E_0^{LDA}[𝐒_i]=E_0^{MF}[𝐒_i]+E_c^{LDA}[𝐒_i]`$ (51)
$`=E_J^{MF}[𝐒_i]+E_B[𝐒_i]+{\displaystyle \underset{n=1}{\overset{N}{}}}e_c^{AFM}(S)|_{S|𝐒_i|}`$ (52)
$`E_J^{LDA}[𝐒_i]+E_B[𝐒_i],`$ (53)
where we use, for simplicity, Eq. (41) for $`E_c^{LDA}[𝐒_i]`$.

For the given spin distribution (48) we now compare the predictions of the mean-field and LDA expressions for the interaction energy $`E_J`$. Note that this is not a self-consistent calculation, but a comparison of the two expressions (50) and (53) for a fixed distribution specified by (48). In Fig. 5 we plot $`E_J^{MF}`$, $`E_J^{LDA}`$ and $`E_c^{LDA}`$ as functions of $`\lambda `$, the wave length of the SDW. Since the term $`E_B`$, arising from the magnetic field, is the same in both approximations we only display the interaction energy $`E_J`$. The presence of an external field with symmetry different from the one of the ground-state of the unperturbed antiferromagnetic system gives rise to a rich physics. Particularly, we note the following points:

(i) Addition of the correlation energy to the mean-field result lowers the total energy considerably. This is, qualitatively, the same behaviour we found previously in homogeneous systems and illustrates again the importance of going beyond the mean-field expression for the energy.

(ii) As $`\lambda \mathrm{}`$ the SDW approaches a ferromagnetic spin configuration. Since the unperturbed homogeneous model is antiferromagnetic this state is energetically unfavored, and corresponds to a maximum of the $`E`$ versus $`\lambda `$ curves. In the opposite limit the spatial modulation of the SDW can take local advantage of the AFM tendency of the underlying homogeneous system. This leads to a lowering of the energy as $`\lambda 0`$.

(iii) Once $`\lambda `$ is larger than approximately $`10`$ lattice constants the $`E`$ versus $`\lambda `$ curves saturate. We interpret this in terms of the correlation length of the antiferromagnetic model by noting that once the SDW modulation takes place on a scale larger than a few correlation lengths, the system will be relatively insensitive to further approximation to the ferromagnetic state.

(iv) The overall downshift of the LDA curve compared to the mean-field one implies that the ferromagnetic configuration is energetically less unfavorable in the former approximation than in the latter. Physically this is reasonable, because the correlations accounted for by $`E_c`$ break up the rigid AFM pattern of the Neel state found in the mean-field approximation, and replace it by a complex ground-state involving spins along all three directions in space.

## V Summary and outlook

Density-functional theory is commonly applied to the ab initio Hamiltonian, in the context of electronic structure calculations of molecules or solids. Applications to model Hamiltonians are rare, although they can be useful both for the analysis of these models in the presence of inhomogeneity (broken translational invariance), and for further development of DFT. The present work on the Heisenberg model serves to exemplify these two complementary aspects.

The Heisenberg Hamiltonian is much simpler than the Hubbard Hamiltonian, which describes the charge-degrees of freedom in addition to the spin ones, or than the ab initio Hamiltonian involving the long-range Coulomb interaction between charges in a real crystal. The Heisenberg model may therefore be considered a simplified environment in which concepts and methods of DFT can be tested and analysed. An interesting example is the study of the interaction and dimension dependence of $`xc`$ functionals, about little is known in the ab initio case.

On the other hand, the LDA for inhomogeneous Heisenberg models is no more complicated, formally, than the mean-field approximation, but it accounts by construction for essential correlation effects missed by the latter. Analysis of the correlation energy of homogeneous and inhomogeneous Heisenberg models, as function of spin and dimensionality, illustrates that such effects are crucial for a quantitative description of the ground-state. The above LDA functional may thus be useful in studies of the behaviour of the Heisenberg model in spatially varying external fields or in the presence of internal magnetic order that breaks translational symmetry.

The simple LDA-type correlation functional based on Eqs. (40) and (12) is seen to produce significant quantitative change and qualitative improvement over the mean-field approximation, at very little extra computational cost. This observation encourages us to envisage more complex applications of this functional, such as to impurity states in the Heisenberg model. An extension of the present work to a study of the thermodynamics of inhomogeneous Heisenberg models (employing the $`T>0`$ formulation of DFT) is also planned for the future.

Acknowledgments: This work was supported by FAPESP. We thank L. N. Oliveira and N. A. Lima for useful discussions.