Local response dispersion method in periodic systems: Implementation and assessment

Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai

Research output: Contribution to journalArticle

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

Fingerprint

Time varying systems
Periodic Systems
Electron
Molecular crystals
Electrons
Electronic Structure
Adsorption
Plane Wave
Numerical integration
Electronic structure
Crystal

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Local response dispersion method in periodic systems : Implementation and assessment. / Ikabata, Yasuhiro; Tsukamoto, Yusuke; Imamura, Yutaka; Nakai, Hiromi.

In: Journal of Computational Chemistry, Vol. 36, No. 5, 15.02.2015, p. 303-311.

Research output: Contribution to journalArticle

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