Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations

Martijn Marsman (Corresponding author), Gerald Jordan, Leif Eric Hintzsche, Yoon-Suk Kim, Georg Kresse

Publications: Contribution to journalArticlePeer Reviewed

Abstract

We present a scheme to construct charge densities for non-self-consistent density functional theory calculations. Effects of charge transfer are added onto the density of overlapping atomic charge densities by means of charge-neutral spherical atom-centered Gaussian charge distributions that have been fitted to the self-consistent charge density in amorphous model systems. The electronic structure and forces obtained from non-self-consistent calculations using these a priori constructed charge densities are in good agreement with fully self-consistent calculations, and the Gaussian charge-transfer charges exhibit a satisfactory transferability between compounds of similar stochiometry but different geometry.
Original languageEnglish
Article number115122
Number of pages8
JournalPhysical Review B
Volume85
Issue number11
DOIs
Publication statusPublished - 2012

Austrian Fields of Science 2012

  • 103009 Solid state physics
  • 103015 Condensed matter
  • 103025 Quantum mechanics
  • 103036 Theoretical physics

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