Abstract
We present general first-principles derivation of the expression for current-induced forces. The expression is applicable in nonequilibrium molecular systems with arbitrary intramolecular interactions and for any electron-nuclei coupling. It provides a controlled consistent way to account for quantum effects of nuclear motion around a classical trajectory, accounts for electronic non-Markov character of the friction tensor, and suggests a method for treatment beyond strictly adiabatic approximation. We show the connection of the expression with previous studies and discuss effective ways to evaluate the friction tensor.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have