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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.

Lectures on Computational Material Science using MateriAppsLive! and OpenMX

Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology

計算材料学 from Computational Materials Science Initiative

 

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