Classical nuclear motion coupled to electronic non-adiabatic transitions

Journal Article · Sun Dec 07 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4902225· OSTI ID:22423763

Agostini, Federica; Abedi, Ali; Gross, E. K. U. ^[1]

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1. Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Germany)

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.

• OSTI ID: 22423763
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
97 MATHEMATICAL METHODS AND COMPUTING
ADIABATIC PROCESSES
APPROXIMATIONS
ELECTRONS
EQUATIONS OF MOTION
FACTORIZATION
SIMULATION
WAVE FUNCTIONS