Electronic and atomic structure of liquid potassium via path integral molecular dynamics with non-local quantum exchange

P. A. Deymier, G. E. Jabbour, J. D. Weinberg, F. J. Cherne

Research output: Contribution to journalArticle

Abstract

We develop a novel first-principle molecular dynamics method based on the discretized path integral formalism of quantum mechanics. This method which includes quantum exchange is used to simulate the behavior of liquid potassium at high temperature. We compute the energy as well as the electronic and atomic structural properties of the liquid metal. These results compare favorably with previous calculations and experimental results.

Original languageEnglish (US)
Pages (from-to)137-150
Number of pages14
JournalModelling and Simulation in Materials Science and Engineering
Volume4
Issue number2
DOIs
StatePublished - Mar 1996

ASJC Scopus subject areas

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

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