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.

arXiv comment33 pages, 12 figures

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• Reply to "Comment on 'Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction' [J. Chem. Phys. 137, 22A530 (2012) ]''
• Comment on "Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction" [J. Chem. Phys. 137, 22A530 (2012)]

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