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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

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

Bibliographical note

Publisher Copyright:
© 2015 by Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords

  • exact factorization
  • non-adiabatic process
  • semiclassical approximation

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