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Questaal

  • Openness:3 ★★★
  • Document quality: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.

Information
Last Update:2021/03/05

Official site

https://www.questaal.org/

License

Available freely. Registration is needed.
Availability Unix/Linux
Core Developers Mark van Schilfgaarde (King’s College London)
Target substance/model Metals, insulators, semiconductors, magnetism, dielectric materials, strongly-correlated electron systems, interface/surface
Methodology DFT (Density Functional Theory), LDA (Local Density Approximation), LAPW, LMTO, GW method, PMT, quasiparticle self-consistent GW method, DMFT (Dynamical Mean-Field Theory)
Parallelization k-point parallel calculation is supported.
Related keywords
Other ecalj: A part of the Questaal package is implemented by the ecalj code.
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