Time-dependent many-electron phenomena in quantum molecular dynamics

Keith Runge, David A. Micha

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

An overview of work on electronic rearrangement in molecular collisions and in particular on combining time-dependent many-electron theory and eikonal methods for nuclear motions is presented. Special attention is given to the time scales present in atomic interactions with kinetic energies from a fraction of an eV to 10 keV, of interest in molecular collisions, atomic collisions with surfaces and transient spectra of electronically excited atoms in a medium. The treatment uses basis sets of travelling atomic orbitals, also adapted for the study of magnetic effects in molecules as gauge origin invariant atomic orbitals. An efficient computational approach to the time evolution of the systems, the relax-and-drive propagation method, is described. Brief descriptions are given of the connection with other approaches suitable for transient phenomena in molecular interactions.

Original languageEnglish (US)
Pages (from-to)3213-3222
Number of pages10
JournalMolecular Physics
Volume108
Issue number21-23
DOIs
StatePublished - Nov 10 2010
Externally publishedYes

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Keywords

  • He cluster
  • diabatic representation
  • eikonal method
  • electron transfer
  • electronic density matrix
  • ionising collisions
  • time propagation algorithm
  • time-dependent Hartee-Fock
  • transient spectra

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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