Sign Up to like & get
recommendations!
1
Published in 2019 at "Journal of chemical theory and computation"
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