Classical nuclear motion coupled to electronic non-adiabatic transitions

Abstract

We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and nuclei offered by the factorization of the electron-nuclear wave function [A. Abedi, N. T. Maitra and E. K. U. Gross, Phys. Rev. Lett., 105 (2010)]. Numerical results are presented for a model system for non-adiabatic charge transfer in order to test the performance of the method and to validate the underlying approximations.

33 pages, 12 figures

References in corpus (1)

• Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach

Cited by in corpus (5)

• The exact forces on classical nuclei in non-adiabatic charge transfer
• Bohmian mechanics in the exact factorization of electron-nuclear wavefunction
• Quantum-classical nonadiabatic dynamics of Floquet driven systems
• Effective nonlinear Ehrenfest hybrid quantum-classical dynamics
• Geometric energy transfer in two-component systems