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The Fermi-Löwdin Orbital Self-Interaction Correction

The FLOSIC Center is one of several Computational Chemical Sciences Centers funded by the U.S. Department of Energy. The Center’s research is aimed at developing improved first-principles methods for predictive computational modeling of molecules and materials at the atomic level. The ultimate goal of the Center is to produce open source software that allows efficient modeling of materials without the unphysical effects of electron self-interaction, the major flaw present in existing density functional theory (DFT) methods.  Use the GitHub button above to access the current FLOSIC software.

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