Gamma-point lattice free energy estimates from O(1) force calculations

Johannes Voss, Tejs Vegge

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Abstract

We present a new method for estimating the vibrational free energy of crystal (and molecular) structures employing only a single force calculation, for a particularly displaced configuration, in addition to the calculation of the ground state configuration. This displacement vector is the sum of the phonon eigenvectors obtained from a fast-relative to, e.g., density-functional theory (DFT)-Hessian calculation using interatomic potentials. These potentials are based here on effective charges obtained from a DFT calculation of the ground state electronic charge density but could also be based on other, e.g., empiric approaches.
Original languageEnglish
JournalJournal of Chemical Physics
Volume128
Issue number18
Pages (from-to)184708
ISSN0021-9606
DOIs
Publication statusPublished - 2008

Bibliographical note

Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • SOLIDS
  • AUGMENTED-WAVE METHOD
  • PHASES
  • MOLECULES
  • ALUMINUM
  • HYDROGEN STORAGE
  • PSEUDOPOTENTIALS

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