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  • OpenMX

OpenMX

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

OpenMX is a first-principles software based on the pseudo-atomic localized basis functions. It calculates electronic structure rapidly for a wide range of materials including crystals, interfaces, liquids, etc. It speedily provides molecular dynamics simulation and structural optimization of large-scale systems and also implements a hybrid parallelism. It is able to deal with non-collinear magnetism and non-equilibrium Green’s function calculations for electrical conductions.

Ab initio analysis on the stability of magnetic ternary alloys

Yasutomi TATETSU

ISSP Activity Report 2020, p. 81

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