Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set.
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DOI: 10.1021/acs.jctc.8b00976
Abstract: Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital.… read more here.
Keywords: test set; gw100 test; koopmans compliant; compliant functionals ... See more keywords