Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti & Nicola Marzari
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. We analyze the performance of different KC functionals on a large and standardized set of 100 molecules, the GW100 test set, comparing vertical ionization potentials (taken as opposite of the orbital energies) to those obtained from accurate quantum chemistry methods,...
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