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

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

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)20-30
Number of pages11
JournalComputer Physics Communications
Volume189
DOIs
Publication statusPublished - 2015 Apr 1

Keywords

  • All-electron calculations
  • Density functional theory
  • Mixed-basis method

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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