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arXiv:1604.02101 · Entropy

Relationship between Population Dynamics and the Self-Energy in Driven Non-Equilibrium Systems

Alexander F. Kemper, James K. Freericks

Published May 13, 2016• 11 citations
arXivHTMLPDF

Abstract

We compare the decay rates of excited populations directly calculated within a Keldysh formalism to the equation of motion of the population itself for a Hubbard-Holstein model in two dimensions. While it is true that these two approaches must give the same answer, it is common to make a number of simplifying assumptions, within the differential equation for the populations, that allows one to interpret the decay in terms of hot electrons interacting with a phonon bath. Here, we show how care must be taken to ensure an accurate treatment of the equation of motion for the populations due to the fact that there are identities that require cancellations of terms that naively look like they contribute to the decay rates. In particular, the average time dependence of the Green’s functions and self-energies plays a pivotal role in determining these decay rates.

DOI
10.3390/e18050180

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We compare the decay rates of excited populations directly calculated within a Keldysh formalism to the equation of motion of the population itself for a Hubbard-Holstein model in two dimensions. While it is true that these two approaches must give the same answer, it is common to make a number of simplifying assumptions, within the differential equation for the populations, that allows one to interpret the decay in terms of hot electrons interacting with a phonon bath. Here, we show how care must be taken to ensure an accurate treatment of the equation of motion for the populations due to the fact that there are identities that require cancellations of terms that naively look like they contribute to the decay rates. In particular, the average time dependence of the Green’s functions and self-energies plays a pivotal role in determining these decay rates.
We examine the exact equation of motion for the relaxation of populations of strongly correlated electrons after a nonequilibrium excitation by a pulsed field, and prove that the populations do not change when the Green's functions have no average time dependence. We show how the average time dependence enters into the equation of motion to lowest order and describe what governs the relaxation process of the electron populations in the long‐time limit. While this result may appear, on the surface, to be required by any steady‐state solution, the proof is nontrivial, and provides new critical insight into how nonequilibrium populations relax, which goes beyond the assumption that they thermalize via a simple relaxation rate determined by the imaginary part of the self‐energy, or that they can be described by a quasi‐equilibrium condition with a Fermi‐Dirac distribution and a time‐dependent temperature. We also discuss the implications of this result to approximate theories, which may not satisfy the exact relation in the equation of motion.
From the early days of many-body physics, it was realized that the self-energy governs the relaxation or lifetime of the retarded Green’s function. So it seems reasonable to directly extend those results into the nonequilibrium domain. But experiments and calculations of the response of quantum materials to a pump show that the relationship between the relaxation and the self-energy only holds in special cases. Experimentally, the decay time for a population to relax back to equilibrium and the linewidth measured in a linear-response angle-resolved photoemission spectroscopy differ by large amounts. Theoretically, aside from the weak-coupling regime where the relationship holds, one also finds deviations and additionally one sees violations of Mathiessen’s rule. In this work, we examine whether looking at an effective transport relaxation time helps to analyze the decay times of excited populations as they relax back to equilibrium. We conclude that it may do a little better, but it has a fitting parameter for the overall scale which must be determined.
We derive frequency moment sum rules for the retarded electronic Green's function and self-energy of the Holstein model for both equilibrium and nonequilibrium cases. We also derive sum rules for the phonon propagator in equilibrium and nonequilibrium. These sum rules allow one to benchmark nonequilibrium calculations and help with interpreting the behavior of electrons driven out of equilibrium by an applied electric field. We exactly evaluate the sum rules when the system is in the atomic limit. We also discuss the application of these sum rules to pump/probe experiments like time-resolved angle-resolved photoemission spectroscopy.
We derive frequency moment sum rules for the retarded electronic Green's function and self-energy of the Holstein model for both equilibrium and nonequilibrium cases. We also derive sum rules for the phonon propagator in equilibrium and nonequilibrium. These sum rules allow one to benchmark nonequilibrium calculations and help with interpreting the behavior of electrons driven out of equilibrium by an applied electric field. We exactly evaluate the sum rules when the system is in the atomic limit. We also discuss the application of these sum rules to pump/probe experiments like time-resolved angle-resolved photoemission spectroscopy.
We lay down the {\em ab initio} many-body quantum theory of electrons and phonons in- and out-of-equilibrium at any temperature. We begin by addressing a fundamental issue concerning the {\em ab initio} Hamiltonian in the harmonic approximation, which we show must be determined {\em self-consistently} to avoid inconsistencies. After identifying the most suitable partitioning into a ``noninteracting'' and an ``interacting'' part we embark on the Green's function diagrammatic analysis. We single out key diagrammatic structures to carry on the expansion in terms of dressed propagators and screened interaction. The final outcome is the finite-temperature nonequilibrium extension of the Hedin equations, featuring the appearance of the time-local Ehrenfest diagram in the electronic self-energy. The Hedin equations have limited practical utility for real-time simulations of driven systems. We leverage the versatility of diagrammatic expansion to generate a closed system of integro-differential equations for the Green's functions and nuclear displacements. These are the Kadanoff-Baym equations for electrons and phonons. Another advantage of the diagrammatic derivation is the ability to use conserving approximations, which ensure the satisfaction of all fundamental conservation laws during the time evolution. As an example we show that the adiabatic Born-Oppenheimer approximation is not conserving whereas its dynamical extension is conserving provided that the electrons are treated in the Fan-Migdal approximation with a dynamically screened electron-phonon coupling. We also derive the formal solution of the Kadanoff-Baym equations in the long time limit and at the steady state. The expansion of the phononic Green's function around the quasi-phonon energies points to a possible correlation-induced splitting of the phonon dispersion in materials with no time-reversal invariance.
Within the Landauer approach to conduction discussed in the previous chapter, electron interactions have been included only at the mean-field level. This is quite a strong approximation, especially in nanojunctions, where large current densities are common. I therefore want to go beyond this level of description. I can follow two different routes. (1) I can develop a functional theory of quantum correlations via time-dependent effective single-particle equations, as I will do in Chapter 7 where I will use dynamical density-functional theories within the micro-canonical approach to conduction. (2) I can try to solve the time-dependent Schrödinger equation 1.16 – or its mixed-state version, the Liouville-von Neumann equation 1.60 – directly. Written this way, this last proposition seems hopeless. In reality, we can employ a many-body technique, known as the non-equilibrium Green's function formalism (NEGF), also referred to as the Keldysh formalism (Keldysh, 1964; Kadanoff and Baym, 1962), which allows us, at least in principle, to do just that: solve the time-dependent Schrödinger equation for an interacting many-body system exactly, from which one can, in principle, calculate the time-dependent current. This is done by solving equations of motion for specific time-dependent single-particle Green's functions, from which the physical properties of interest, such as the charge and current densities, can be obtained. I have stressed the term “time-dependent” several times, because, as I will show in a moment, the NEGF is “exact” only when one solves the time-dependent Schrödinger equation for a closed quantum system, subject to deterministic perturbations: the system is closed but not necessarily isolated. These perturbations may drive the system far away from its initial state of thermodynamic equilibrium (Keldysh, 1964).