Classical nuclear motion coupled to electronic non-adiabatic transitions

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

doi:10.1063/1.4902225

Classical nuclear motion coupled to electronic non-adiabatic transitions

Federica Agostini^*, Ali Abedi, E. K.U. Gross

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

Abstract

Based on the exact factorization of the electron-nuclear wave function, we have recently proposed a mixed quantum-classical scheme [A. Abedi, F. Agostini, and E. K. U. Gross, Europhys. Lett. 106, 33001 (2014)] to deal with non-adiabatic processes. Here we present a comprehensive description of the formalism, including the full derivation of the equations of motion. 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.

Original language	English
Article number	214101
Journal	Journal of Chemical Physics
Volume	141
Issue number	21
DOIs	https://doi.org/10.1063/1.4902225
State	Published - 7 Dec 2014
Externally published	Yes

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© 2014 AIP Publishing LLC.

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Classical nuclear motion coupled to electronic non-adiabatic transitions

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