Calculation of free energies of Lennard-Jones crystals via molecular dynamics

Pierre Deymier, Gretchen Kalonji

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The effectiveness of the determinant method and of energy distribution methods for the calculation of free energies with molecular dynamics sampling in the isothermal-isobaric ensemble has been demonstrated. The accuracy of the methods employed has been characterized. The quasiharmonic and anharmonic free energies of two-dimensional and three-dimensional crystals have been estimated over a wide range of temperatures.

Original languageEnglish (US)
Pages (from-to)2937-2942
Number of pages6
JournalThe Journal of Chemical Physics
Volume85
Issue number5
DOIs
StatePublished - Jan 1 1986
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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