TOMBO: All-electron mixed-basis approach to condensed matter physics

Shota Ono, Yoshifumi Noguchi, Ryoji Sahara, Yoshiyuki Kawazoe, Kaoru Ohno

研究成果: Article査読

25 被引用数 (Scopus)

抄録

TOMBO is a computer code for calculating the electronic structure of systems that consist both of core and valence electrons and nuclei, based on density-functional theory. It is based on an all-electron mixed-basis approach, in which the Kohn-Sham (KS) wave function is expressed by a linear combination of plane-waves and atomic-orbitals. This approach can describe both spatially localized and extended orbitals, which enables us to perform all-electron calculations with high accuracy from isolated clusters to periodic crystals. The present paper describes a theory of the all-electron mixed-basis approach, as well as input variables and benchmark tests in TOMBO. The algorithm for accelerating the computational time that is needed to solve the KS equation is also presented.

本文言語English
ページ(範囲)20-30
ページ数11
ジャーナルComputer Physics Communications
189
DOI
出版ステータスPublished - 2015 4月 1

ASJC Scopus subject areas

  • ハードウェアとアーキテクチャ
  • 物理学および天文学(全般)

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