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arXiv:cond-mat/0610640 · Physical Review B

Nonequilibrium perturbation theory of the spinless Falicov-Kimball model: Second-order truncated expansion in U

Volodymyr Turkowski, James K. Freericks

Published Mar 13, 2007• 20 citations
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Abstract

We perform a perturbative analysis for the nonequilibrium Green's functions of the spinless Falicov-Kimball model in the presence of an arbitrary external time-dependent but spatially uniform electric field. The conduction-electron self-energy is found from a strictly truncated second-order perturbative expansion in the local electron-electron repulsion $U$. We examine the current at half-filling and compare to both the semiclassical Boltzmann equation and exact numerical solutions for the contour-ordered Green's functions from a transient-response formalism (in infinite dimensions) on the Kadanoff-Baym-Keldysh contour. We find that a strictly truncated perturbation theory in the two-time formalism cannot reach the long-time limit of the steady state; instead, it illustrates pathological behavior for times larger than approximately $2∕U$.

DOI
10.1103/physrevb.75.125110

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We perform a perturbative analysis for the nonequilibrium Green's functions of the spinless Falicov-Kimball model in the presence of an arbitrary external time-dependent but spatially uniform electric field. The conduction-electron self-energy is found from a strictly truncated second-order perturbative expansion in the local electron-electron repulsion UUU. We examine the current at half-filling and compare to both the semiclassical Boltzmann equation and exact numerical solutions for the contour-ordered Green's functions from a transient-response formalism (in infinite dimensions) on the Kadanoff-Baym-Keldysh contour. We find that a strictly truncated perturbation theory in the two-time formalism cannot reach the long-time limit of the steady state; instead, it illustrates pathological behavior for times larger than approximately 2∕U2∕U2∕U.
The Keldysh boundary problem in a nonequilibrium Falicov-Kimball model in infinite dimensions is studied within the truncated and self-consistent perturbation theories and the dynamical mean-field theory. Within the model the system is started in equilibrium, and later a uniform electric field is turned on. The Kadanoff-Baym-Wagner equations for the nonequilibrium Green's functions are derived and numerically solved. The contributions of initial correlations are studied by monitoring the system evolution. It is found that the initial correlations are essential for establishing the full electron correlations of the system and are independent of the starting time of preparing the system in equilibrium. By examining the contributions of the initial correlations to the electric current and the double occupation, we find that the contributions are small in relation to the total value of those physical quantities when the interaction is weak, and significantly increase when the interaction is strong. The neglect of initial correlations may cause artifacts in the nonequilibrium properties of the system, especially in the strong-interaction case.
We present a review of our recent work in extending the successful dynamical mean-field theory from the equilibrium case to nonequilibrium cases. In particular, we focus on the problem of turning on a spatially uniform, but possibly time varying, electric field (neglecting all magnetic field effects). We show how to work with a manifestly gauge-invariant formalism, and compare numerical calculations from a transient-response formalism to different types of approximate treatments, including the semiclassical Boltzmann equation and perturbation theory in the interaction. In this review, we solve the nonequilibrium problem for the Falicov-Kimball model, which is the simplest many-body model and the easiest problem to illustrate the nonequilibrium behavior in both diffusive metals and Mott insulators. Due to space restrictions, we assume the reader already has some familiarity both with the Kadanoff-Baym-Keldysh nonequilibrium formalism and with equilibrium dynamical mean-field theory; we provide a guide to the literature where additional details can be found.
The fff-electron spectral function of the Falicov-Kimball model is calculated via a Keldysh-based many-body formalism originally developed by Brandt and Urbanek. We provide results for both the Bethe lattice and the hypercubic lattice at half filling. Since the numerical computations are quite sensitive to the discretization along the Kadanoff-Baym contour and to the maximum cutoff in time that is employed, we analyze the accuracy of the results using a variety of different moment sum rules and spectral formulas. We find that the fff-electron spectral function has interesting temperature dependence, becoming a narrow single-peaked function for small UUU and developing a gap, with two broader peaks for large UUU.
We derive the first two moment sum rules of the conduction electron retarded self-energy for both the Falicov--Kimball model and the Hubbard model coupled to an external spatially uniform and time-dependent electric field (this derivation also extends the known nonequilibrium moment sum rules for the Green functions to the third moment). These sum rules are used to further test the accuracy of nonequilibrium solutions to the many-body problem; for example, we illustrate how well the self-energy sum rules are satisfied for the Falicov--Kimball model in infinite dimensions and placed in a uniform electric field turned on at time t=0t=0t=0. In general, the self-energy sum rules are satisfied to a significantly higher accuracy than the Green function sum rules.
We derive exact operator average expressions for the first two spectral moments of nonequilibrium Green's functions for the Falicov-Kimball model and the Hubbard model in the presence of a spatially uniform, time-dependent electric field. The moments are similar to the well-known moments in equilibrium, but we extend those results to systems in arbitrary time-dependent electric fields. Moment sum rules can be employed to estimate the accuracy of numerical calculations; we compare our theoretical results to numerical calculations for the nonequilibrium dynamical mean-field theory solution of the Falicov-Kimball model at half-filling.
We study the single-band Hubbard model in the presence of a large spatially uniform electric field out of equilibrium. Using the Keldysh nonequilibrium formalism, we solve the problem using perturbation theory in the Coulomb interaction UUU. We present numerical results for the charge current, the total energy of the system, and the double occupancy on an infinite-dimensional hypercubic lattice with nearest-neighbor hopping. The system is isolated from an external bath and is in the paramagnetic state. We show that an electric field pulse can drive the system to a steady nonequilibrium state, which does not evolve into a thermal state. We compare results obtained within second-order perturbation theory (SOPT), self-consistent SOPT, and iterated perturbation theory (IPT). We also discuss the importance of initial conditions for a system which is not coupled to an external bath.