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Current-Induced Forces for Nonadiabatic Molecular Dynamics.

  • Author(s): Chen, Feng;
  • Miwa, Kuniyuki;
  • Galperin, Michael
  • et al.
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.

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