Stochastic molecular dynamics in simulations of metalloid impurities in metals

David Fuks*, Simon Dorfman, Kleber C. Mundim, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalConference article

5 Scopus citations

Abstract

A hybrid approach is described, which combines stochastic classical molecular dynamics and first-principles density functional theory to model the atomic structure and properties of large solid-state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals.

Original languageEnglish (US)
Pages (from-to)354-367
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume85
Issue number4-5
DOIs
StatePublished - Nov 15 2001
EventInternational Symposium on Atomic, Molecular and Condensed Matter Theory - St.Augustine, FL, United States
Duration: Feb 24 2001Mar 2 2001

Keywords

  • Atomistic simulations
  • Grain boundaries
  • Many-body interactions
  • Nonempirical potentials
  • Structure and stability

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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