Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes

Abstract

In the context of the exact factorization of the electron-nuclear wave function, the coupling between electrons and nuclei beyond the adiabatic regime is encoded (i) in the time-dependent vector and scalar potentials and (ii) in the electron-nuclear coupling operator. The former appear in the Schroedinger-like equation that drives the evolution of the nuclear degrees of freedom, whereas the latter is responsible for inducing non-adiabatic effects in the electronic evolution equation. As we have devoted previous studies to the analysis of the vector and scalar potentials, in this paper we focus on the properties of the electron-nuclear coupling operator, with the aim of describing a numerical procedure to approximate it within a semiclassical treatment of the nuclear dynamics.

9 pages, 6 figures

References in corpus (2)

• The exact forces on classical nuclei in non-adiabatic charge transfer
• Classical nuclear motion coupled to electronic non-adiabatic transitions

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• Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation
• Bohmian mechanics in the exact factorization of electron-nuclear wavefunction
• Quantum-classical nonadiabatic dynamics of Floquet driven systems