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About openmx-square.org
OpenMX (Open source package for Material eXplorer) is an open-source software package for first-principles electronic structure calculations of materials based on density functional theory (DFT)[1], norm-conserving pseudopotentials[35, 36, 37, 38, 39], and optimized pseudo-atomic basis functions[44]. It can treat, within a unified framework, a wide range of systems including clusters, molecules, solids, surfaces, interfaces, low-dimensional materials, and liquids, together with their electronic structures, magnetic structures, geometrical structures, and various response functions.
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