The LDA-1/2 Method Applied to Atoms and Molecules.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00518
Abstract: The LDA-1/2 method evaluates ionization potentials as the energy of the highest occupied molecular orbitals (HOMOs) at half occupation. It has proven to be a viable approach for calculating band gaps of semiconductors. To address… read more here.
Keywords: methodology; atoms molecules; method applied; lda method ... See more keywords