Discretized path integral molecular dynamics with a non-local pseudopotential: Simulation of the 3s and 3p states in the sodium atom

G. E. Jabbour, P. A. Deymier

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

An expression for the path integral of a single quantum particle in a non-local pseudopotential is derived. This expression is then used to model the behavior of an electron in the potential field of a sodium ion. The amplitude of the 3s and the 3p orbitals of sodium are calculated with an open boundary molecular dynamics simulation. These amplitudes agree favorably with those obtained using the coreless Hartree-Fock approach.

Original languageEnglish (US)
Article number003
Pages (from-to)1111-1121
Number of pages11
JournalModelling and Simulation in Materials Science and Engineering
Volume2
Issue number6
DOIs
StatePublished - Dec 1 1994

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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