Generalization of correlated electron-ion dynamics from nonequilibrium Green’s functions

Abstract

We present a new formulation of the correlated electron-ion dynamics (CEID) by using equations of motion for nonequilibrium Green's functions, which generalizes CEID to a general nonequilibrium statistical ensemble that allows for a variable total number of electrons. We make a rigorous connection between CEID and diagrammatic perturbation theory, which furthermore allows the key approximations in CEID to be quantified in diagrammatic terms, and, in principle, improved. We compare analytically the limiting behavior of CEID and the self-consistent Born approximation (SCBA) for a general dynamical nonequilibrium state. This comparison shows that CEID and SCBA coincide in the weak electron-phonon coupling limit, while they differ in the large ionic mass limit where we can readily quantify their difference. In particular, we illustrate the relation between CEID and SCBA by perturbation theory at the fourth-order in the coupling strength.