Time-dependent tight binding

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66 Citations (Scopus)

Abstract

Starting from a Lagrangian mean-field theory, a set of time-dependent tight-binding equations is derived to describe dynamically and self-consistently an interacting system of quantum electrons and classical nuclei. These equations conserve norm, total energy and total momentum. A comparison with other tight-binding models is made. A previous tight-binding result for forces on atoms in the presence of electrical current flow is generalized to the time-dependent domain and is taken beyond the limit of local charge neutrality.
Original languageEnglish
Pages (from-to)10125-10148
Number of pages24
JournalJournal of Physics: Condensed Matter
Volume13
Issue number45
DOIs
Publication statusPublished - 12 Oct 2001

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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