Classical nuclear motion coupled to electronic non-adiabatic transitions
Chemical Physics
2015-06-22 v1 Computational Physics
Quantum Physics
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.
Cite
@article{arxiv.1406.5126,
title = {Classical nuclear motion coupled to electronic non-adiabatic transitions},
author = {Federica Agostini and Ali Abedi and E. K. U. Gross},
journal= {arXiv preprint arXiv:1406.5126},
year = {2015}
}
Comments
33 pages, 12 figures