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

Pierre A Deymier, Gretchen Kalonji

Research output: Contribution to journalArticle

6 Citations (Scopus)

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
StatePublished - 1986
Externally publishedYes

Fingerprint

Free energy
Molecular dynamics
free energy
molecular dynamics
Crystals
determinants
crystals
energy distribution
sampling
Sampling
Temperature
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Calculation of free energies of Lennard-Jones crystals via molecular dynamics. / Deymier, Pierre A; Kalonji, Gretchen.

In: The Journal of Chemical Physics, Vol. 85, No. 5, 1986, p. 2937-2942.

Research output: Contribution to journalArticle

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