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arXiv · 1406.5126

Classical nuclear motion coupled to electronic non-adiabatic transitions

Federica Agostini·Ali Abedi·E. K. U. Gross
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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.

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Federica Agostini, Ali Abedi, E. K. U. Gross. 2014-06-19. Classical nuclear motion coupled to electronic non-adiabatic transitions. https://doi.org/10.1063/1.4902225

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