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arXiv:1205.5113 · Physical Review B

Generalized Hartree-Fock theory for the dispersion relations of interacting fermionic lattice systems

Christina V. Kraus, Tobias J. Osborne

Published Nov 15, 2013• 2 citations
arXivHTMLPDF

Abstract

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.

DOI
10.1103/physrevb.88.195126

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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.
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.
We systematically extend Bogoliubov theory beyond the mean-field approximation of the Bose-Hubbard model in the superfluid phase. Our approach is based on the time-dependent variational principle applied to the family of all Gaussian states (i.e., Gaussian TDVP). First, we find the best ground-state approximation within our variational class using imaginary time evolution in 1D, 2D, and 3D. We benchmark our results by comparing to Bogoliubov theory and DMRG in 1D. Second, we compute the approximate one- and two-particle excitation spectrum as eigenvalues of the linearized projected equations of motion (linearized TDVP). We find the gapless Goldstone mode, a continuum of two-particle excitations and a doublon mode. We discuss the relation of the gap between Goldstone mode and two-particle continuum to the excitation energy of the Higgs mode. Third, we compute linear response functions for perturbations describing density variation and lattice modulation and discuss their relations to experiment. Our methods can be applied to any perturbations that are linear or quadratic in creation/annihilation operators. Finally, we provide a comprehensive overview how our results are related to well-known methods, such as traditional Bogoliubov theory and random phase approximation.
Abstract The study of ground-state properties of the Fermi-Hubbard model is a long-lasting task in the research of strongly correlated systems, and is crucial for the understanding of notable quantum phenomena including superconductivity and magnetism. Owing to the exponentially growing complexity of the system, a quantitative analysis usually demands high computational cost and is restricted to small samples, especially in two or higher dimensions. Here, we introduce a variational method in the frame of fermionic Gaussian states, and obtain the ground states of one- and two-dimensional attractive Hubbard models via imaginary-time evolution. We calculate the total energy and benchmark the results in a wide range of interaction strength and filling factor with those obtained via exact two-body results, the density matrix renormalization group based on matrix product states (MPS), and projector Quantum Monte Carlo (QMC) method. For both 1D and 2D cases, the Gaussian variational method presents accurate results for total energy with a maximum systematic error ∼ 4 % in the intermediate interaction region. The accuracy of these results has negligible dependence on the system size. We further calculate the double occupancy and find excellent agreement with MPS and QMC, as well as the experimental results of cold quantum gases in optical lattices. The results suggest that the Gaussian pairing state is a good approximation to the ground states of attractive Hubbard model, in particular in the strong and weak coupling limits. Moreover, we generalize the method to the attractive Hubbard model with a finite spin-polarization, which can be mapped to the repulsive interaction case via particle-hole transformation, and obtain accurate results of ground state energy and double occupancy. Our work demonstrates the ability of the Gaussian variational method to extract ground state properties of strongly correlated many-body systems with negligible computational cost, especially of large size and in higher dimensions.
We investigate the Dirac time-dependent variational method using a Gaussian trial functional for an infinite one-dimensional system of bosons interacting through a repulsive contact interaction. The method produces a set of nonlinear time-dependent equations for the variational parameters. By solving the static equations we have calculated the ground state energy per particle. We have also considered small oscillations about the equilibrium and obtain mode equations which lead us to a gapless dispersion relation. The existence of an exact numerical solution for the ground-state energy and excitations obtained by Lieb allow us to compare with the Gaussian results. We can also, as the system becomes less dilute, see the improvement of the results as compared with the Bogoliubov scheme.
We present a new variational method for investigating the ground state and out of equilibrium dynamics of quantum many-body bosonic and fermionic systems. Our approach is based on constructing variational wavefunctions which extend Gaussian states by including generalized canonical transformations between the fields. The key advantage of such states compared to simple Gaussian states is presence of non-factorizable correlations and the possibility of describing states with strong entanglement between particles. In contrast to the commonly used canonical transformations, such as the polaron or Lang-Firsov transformations, we allow parameters of the transformations to be time dependent, which extends their regions of applicability. We derive equations of motion for the parameters characterizing the states both in real and imaginary time using the differential structure of the variational manifold. The ground state can be found by following the imaginary time evolution until it converges to a steady state. Collective excitations in the system can be obtained by linearizing the real-time equations of motion in the vicinity of the imaginary time steady-state solution. Our formalism allows us not only to determine the energy spectrum of quasiparticles and their lifetime, but to obtain the complete spectral functions and to explore far out of equilibrium dynamics such as coherent evolution following a quantum quench. We illustrate and benchmark this framework with several examples: a single polaron in the Holstein and Su-Schrieer-Heeger models, non-equilibrium dynamics in the spin-boson and Kondo models, the superconducting to charge density wave phase transitions in the Holstein model.
We apply the multiconfigurational time-dependent Hartree method for indistinguishable particles (MCTDH-X) to systems of bosons or fermions in lattices described by Hubbard-type Hamiltonians with long-range or short-range interparticle interactions. The wave function is expanded in a variationally optimized time-dependent many-body basis generated by a set of effective creation operators that are related to the original particle creation operators by a time-dependent unitary transform. We use the time-dependent variational principle for the coefficients of this transform and the expansion coefficients of the wave function expressed in the time-dependent many-body basis as variational parameters to derive equations of motion. The convergence of MCTDH-X is shown by comparing its results to the exact diagonalization of one-, two-, and three-dimensional lattices filled with bosons with contact interactions. We use MCTDH-X to study the buildup of correlations in the long-time splitting dynamics of a Bose-Einstein condensate loaded into a large two-dimensional lattice subject to a barrier that is ramped up in the center. We find that the system is split into two parts with emergent time-dependent correlations that depend on the ramping time---for most barrier-raising times the system becomes twofold fragmented, but for some of the very fast ramps, the system shows revivals of coherence.