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QMAS

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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.

Information
Last Update:2024/12/10

Official site

http://qmas.jp/

License

GNU GPL v3

Availability

Tested on Linux-based clusters and parallel computers at the University of Tokyo, Nagoya University, and Tsukuba University, and the K supercomputer
Core Developers

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)
Target substance/model

General condensed systems, including metals, inorganic compounds, and organic compounds; their surface/interface systems; and systems comprising lattices with defects or impurities
Physical quantities that can be computed

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.
Methodology

First-principles, PAW, LDA, LSDA: PZ-CA, GGA: PBE96, LDA+U, and GGA+U
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