Current-induced forces for nonadiabatic molecular dynamics

Abstract

We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It provides a controlled consistent way to account for quantum effects of nuclear motion, accounts for electronic non-Markov character of the friction tensor, and opens way to treatments beyond strictly adiabatic approximation. We show connection of the expression with previous studies, and discuss effective ways to evaluate the friction tensor.