OpenMX
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SUMMARY
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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.

LICENSE
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GNU-GPL

OFFICIAL PAGE
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http://www.openmx-square.org/

MateriApps URL
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https://ma.issp.u-tokyo.ac.jp/en/app/649