Current-Induced Forces for Nonadiabatic Molecular Dynamics

J Phys Chem A. 2019 Jan 24;123(3):693-701. doi: 10.1021/acs.jpca.8b09251. Epub 2018 Nov 9.


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.