Electron correlation via frozen Gaussian dynamics

Peter Elliott, Neepa T. Maitra

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

We investigate the accuracy and efficiency of the semiclassical frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under non-perturbative electric fields, as well as the excitation spectrum. The results show that a recently proposed method that combines exact-exchange with semiclassical correlation to propagate the one-body density-matrix holds promise for electron dynamics in many situations that either wavefunction or density-functional methods have difficulty describing. The results also however point out challenges in such a method that need to be addressed before it can become widely applicable.

Original languageEnglish (US)
Article number104110
JournalJournal of Chemical Physics
Volume135
Issue number10
DOIs
StatePublished - Sep 14 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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