Local response dispersion method in periodic systems: Implementation and assessment

Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We report the implementation of the local response dispersion (LRD) method in an electronic structure program package aimed at periodic systems and an assessment combined with the Perdew-Burke-Ernzerhof (PBE) functional and its revised version (revPBE). The real-space numerical integration was implemented and performed exploiting the electron distribution given by the plane-wave basis set. The dispersioncorrected density functionals revPBE1LRD was found to be suitable for reproducing energetics, structures, and electron distributions in simple substances, molecular crystals, and physical adsorptions.

Original languageEnglish
Pages (from-to)303-311
Number of pages9
JournalJournal of Computational Chemistry
Volume36
Issue number5
DOIs
Publication statusPublished - 2015 Feb 15

Keywords

  • Density functional theory
  • Dispersion force
  • Periodic boundary condition
  • Physical adsorption
  • Plane-wave basis set

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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