화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.123, No.3, 693-701, 2019
Current-Induced Forces for Nonadiabatic Molecular Dynamics
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.