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 journalArticlepeer-review

50 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 languageAmerican English
Article number214101
JournalJournal of Chemical Physics
Volume141
Issue number21
DOIs
StatePublished - 7 Dec 2014
Externally publishedYes

Bibliographical note

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© 2014 AIP Publishing LLC.

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