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Py-dftbplus
Jul 20, 2023
DFTB+: Package for performing fast atomistic simulations
DFTB+ is a fast and efficient versatile quantum mechanical simulation software package. Using DFTB+ you can carry out quantum mechanical simulations similar to density functional theory but in an approximate way, typically gaining around two orders of magnitude in speed.
DFTB+ can be used either as a standalone application or embeded it into other academic or commercial simulation packages as a library.
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