Local response dispersion method in periodic systems: Implementation and assessment

Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)303-311
ページ数9
ジャーナルJournal of Computational Chemistry
36
5
DOI
出版ステータスPublished - 2015 2 15

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

フィンガープリント 「Local response dispersion method in periodic systems: Implementation and assessment」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル