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Showing 2 open source projects for "pseudopotential"
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The Open-source Pseudopotential Interface / Unification Module (OPIUM) allows to generate pseudopotentials in an interactive way, perform ghost checks, Kleinman-Bylander transformation, and output in many different pseudopotential file formats.
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The ab initio Spinor Project is a scientifc code project based on density functional theory (DFT) within the ab initio pseudopotential frame work. The code implements the fundamental Kohn-Sham functions in form of two-component spinors, hence allowing to
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