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Questaal

  • 公開度：3 ★★★
  • ドキュメント充実度：3 ★★★

An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.

基本情報
Last Update:2021/03/05

公式サイト

https://www.questaal.org/

ライセンス

Available freely. Registration is needed.
利用環境 Unix/Linux
開発者 Mark van Schilfgaarde (King’s College London)
対象となる物質・モデル Metals, insulators, semiconductors, magnetism, dielectric materials, strongly-correlated electron systems, interface/surface
手法 DFT (Density Functional Theory), LDA (Local Density Approximation), LAPW, LMTO, GW method, PMT, quasiparticle self-consistent GW method, DMFT (Dynamical Mean-Field Theory)
並列化対応 k-point parallel calculation is supported.
関連キーワード
その他 ecalj: A part of the Questaal package is implemented by the ecalj code.
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