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

Federica Agostini, Seung Kyu Min, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

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 Schrödinger-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.

Original languageEnglish
Pages (from-to)546-555
Number of pages10
JournalAnnalen der Physik
Volume527
Issue number9-10
DOIs
StatePublished - Oct 2015
Externally publishedYes

Keywords

  • exact factorization
  • non-adiabatic process
  • semiclassical approximation

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

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