Graded methods for rapid generation of quantum mechanical forces in molecular dynamics simulations

De Carlos E. Taylor, V. V. Karasiev, Keith Runge, S. B. Trickey, Frank E. Harris

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Multi-scale simulations in materials and biomolecular systems are bottlenecked by the quantum mechanical calculation of forces in a chemically active region. As an alternative strategy to the relatively drastic simplifications involved in tight-binding or order-N QM methods, we suggest a sequence of QM and classical approximations graded by accuracy, hence computational cost. The strategy is to use the more costly but more accurate approximations at relatively infrequent simulation steps to reset the forces from the faster approximations of lower-grade accuracy. We illustrate with a severe test, comprised of only two grades, namely a published classical pair potential and a QM method independently calibrated to reproduce relevant coupled-cluster forces.

Original languageEnglish (US)
Pages (from-to)705-708
Number of pages4
JournalComputational Materials Science
Volume39
Issue number3
DOIs
StatePublished - May 1 2007
Externally publishedYes

Keywords

  • Molecular dynamics
  • Multi-scale simulations
  • Quantum forces

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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