Stochastic classical molecular dynamics coupled to functional density theory: Applications to large molecular systems

K. C. Mundim*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

A hybrid approach is described, which combines stochastic classical molecular dynamics and first principles Density Functional theory to model the atomic and electronic structure of large molecular and solid-state systems. The stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Examples are given of applications in linear-chain polymers, structural ceramics, impurities in metals, and pharmacological molecule-protein interactions.

Original languageEnglish (US)
Pages (from-to)199-214
Number of pages16
JournalBrazilian Journal of Physics
Volume29
Issue number1
DOIs
StatePublished - Mar 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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