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QMAS

  • 公開度：1 ★☆☆
  • ドキュメント充実度：1 ★☆☆

QMAS is an ab-initio electronic-structure computational code package based on the projector augmented-wave (PAW) with a plane wave basis set. It computes electronic states and various physical properties efficiently with high precision for a wide range of physical systems. It provides geometry optimization, electronic states in a static magnetic field, permittivity distribution at the atomic-scale, energy and stress distribution, positron annihilation parameters, and so forth.

基本情報
Last Update:2021/03/06

公式サイト

http://qmas.jp/

ライセンス

Requires prior consultation with the developer
利用環境 Tested on Linux-based clusters and parallel computers at the University of Tokyo, Nagoya University, and Tsukuba University, and the K supercomputer
開発者 Shoji Ishibashi (National Institute of Advanced Industrial Science and Technology), Takashi Miyake (National Institute of Advanced Industrial Science and Technology), Shingo Tanaka (National Institute of Advanced Industrial Science and Technology), Masanori Kohyama (National Institute of Advanced Industrial Science and Technology), Kiyoyuki Terakura (Japan Advanced Institute of Science and Technology)
対象となる物質・モデル General condensed systems, including metals, inorganic compounds, and organic compounds; their surface/interface systems; and systems comprising lattices with defects or impurities
求められる物理量 Charge (spin) density, electron band dispersion, electron density of states, spontaneous polarization, electron state under electrostatic field, atomic scale permittivity distribution, energy and stress distribution, positron state and annihilation parameters, etc.
手法 First-principles, PAW, LDA, LSDA: PZ-CA, GGA: PBE96, LDA+U, and GGA+U
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