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arXiv:1005.5284 · New Journal of Physics

Generalized Hartree–Fock theory for interacting fermions in lattices: numerical methods

Christina V. Kraus, J. I. Cirac

Published Nov 3, 2010• 62 citations
arXivHTMLPDF

Abstract

We present numerical methods to solve the generalized Hartree–Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how one can determine the covariance matrix corresponding to the fermionic Gaussian state that optimally approximates the quantum state of fermions. The methods apply to relatively large systems, because their complexity only scales quadratically with the number of lattice sites. Moreover, they are specially suited to describe inhomogeneous systems, as those typically found in recent experiments with atoms in optical lattices, at least in the weak interaction regime. As a benchmark, we have applied them to the two-dimensional Hubbard model on a 10 × 10 lattice with and without external confinement.

DOI
10.1088/1367-2630/12/11/113004

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We present numerical methods to solve the generalized Hartree–Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how one can determine the covariance matrix corresponding to the fermionic Gaussian state that optimally approximates the quantum state of fermions. The methods apply to relatively large systems, because their complexity only scales quadratically with the number of lattice sites. Moreover, they are specially suited to describe inhomogeneous systems, as those typically found in recent experiments with atoms in optical lattices, at least in the weak interaction regime. As a benchmark, we have applied them to the two-dimensional Hubbard model on a 10 × 10 lattice with and without external confinement.
In many approximate approaches to fermionic quantum many-body systems, such as Hartree-Fock and density functional theory, solving a system of noninteracting fermions coupled to some effective potential is the computational bottleneck. In this paper, we demonstrate that this crucial computational step can be accelerated using recently developed methods for Gaussian fermionic matrix product states (GFMPS). As an example, we study the generalized Hartree-Fock method, which unifies Hartree-Fock and self-consistent BCS theory, applied to Hubbard models with an inhomogeneous potential. We demonstrate that for quasi-one-dimensional systems with local interactions, our approach scales approximately linearly in the length of the system while yielding a similar accuracy to standard approaches that scale cubically in the system size.
We propose an analytical method for the construction of Hartree-Fock phase diagrams for the (fermion) Hubbard model and various generalizations thereof. Such phase diagrams are traditionally constructed numerically, but we argue that, by using asymptotic techniques, it is possible to obtain analytic formulas approximating the curves separating the different phases to very high accuracy. To illustrate the new method, we apply it to the two-dimensional Hubbard model on the square lattice at zero temperature. This yields formulas for the Hartree-Fock phase boundaries that agree with, but also improve on, earlier numerical results. In particular, our results provide the first rigorous proof of the existence of mixed phases in this model.
We study the variational solution of generic interacting fermionic lattice systems using fermionic Gaussian states and show that the process of gaussification, leading to a nonlinear closed equation of motion for the covariance matrix, is locally optimal in time by relating it to the time-dependent variational principle. By linearizing our nonlinear equation of motion around the ground-state fixed point we describe a method to study low-lying excited states leading to a variational method to determine the dispersion relations of generic interacting fermionic lattice systems. This procedure is applied to study the attractive and repulsive Hubbard model on a two-dimensional lattice, as well as the stability of the Hofstadter butterfly structure in the presence of interactions.
A density-functional theory for many-body lattice models is considered in which the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy functional $W[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ $W[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ is expressed as the sum of Hartree-Fock energy ${E}_{\mathrm{HF}}[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ and the correlation energy ${E}_{C}[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ Exact results are obtained for ${E}_{C}({\ensuremath{\gamma}}_{12})$ of the Hubbard model on various periodic lattices, where ${\ensuremath{\gamma}}_{\mathrm{ij}}={\ensuremath{\gamma}}_{12}$ for all nearest neighbors i and j. The functional dependence of ${E}_{C}({\ensuremath{\gamma}}_{12})$ is analyzed by varying the number of sites Na,{N}_{a},Na​, band filling Ne,{N}_{e},Ne​, and lattice structure. The infinite one-dimensional chain and one-, two-, or three-dimensional finite clusters with periodic boundary conditions are considered. The properties of ${E}_{C}({\ensuremath{\gamma}}_{12})$ are discussed in the limits of weak $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{0})$ and strong $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})$ electronic correlations, and in the crossover region $({\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}<~{\ensuremath{\gamma}}_{12}<~{\ensuremath{\gamma}}_{12}^{0}).$ Using an appropriate scaling we observe that ${\ensuremath{\varepsilon}}_{C}{(g}_{12}{)=E}_{C}{/E}_{\mathrm{HF}}$ has a pseudo-universal behavior as a function of ${g}_{12}=({\ensuremath{\gamma}}_{12}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})/({\ensuremath{\gamma}}_{12}^{0}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}).$ The fact that ${\ensuremath{\varepsilon}}_{C}{(g}_{12})$ depends weakly on Na,{N}_{a},Na​, Ne,{N}_{e},Ne​, and lattice structure suggests that the correlation energy of extended systems could be obtained quite accurately from finite-cluster calculations. Finally, the behaviors of ${E}_{C}({\ensuremath{\gamma}}_{12})$ for repulsive (U>0)(U>0)(U>0) and attractive (U<0)(U<0)(U<0) interactions are contrasted.
The students interested in the study of strongly correlated electron systems normally feel, in the beginning  of their studies, a great difficulty in understanding the complex correlations of these systems. We consider  that for these students it is very important to have texts that analyze pedagogically the theoretical research  methods of the subject. We show how to determine the thermodynamic properties of the Hubbard model  for the two-dimensional square lattice, utilizing the Hartree-Fock approximation. All the procedures and  peculiarities which lead to the determination of the thermodynamic properties and to the comprehension  of the meaning of the Hartree-Fock approximation applied to models of strongly correlated electron  systems are pedagogically presented in detail. We obtain the magnetization, the magnetic susceptibility,  the internal energy, the specific heat, and also a magnetic phase diagram of the studied system. Our  approach clearly shows that the use of the Hartree-Fock approximation, in this case, is very simple.
Correlations in many-body quantum states lead to interesting phenomena while at the same time being enormously difficult to describe theoretically. Recent experiments conducted with ultracold atoms in optical lattices allow to explore quantum many-body correlations in a controlled and tunable way. The underlying theoretical model is the single-band Hubbard model. In this thesis we investigate the one-dimensional Hubbard model by applying the newly developed time-dependent two-particle reduced density matrix method. The method is based upon the assumption that three-particle correlations are negligible. We assess this approximation for equilibrium and non-equilibrium states. We show that the method is well suited for weakly interacting and weakly correlated systems.