Electronic Excitations in Crystalline Solids through the Maximum Overlap Method
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DOI: 10.1021/acs.jctc.1c00427
Abstract: The maximum overlap method (MOM) has emerged from molecular quantum chemistry as a convenient practical procedure for studying excited states. Unlike the Aufbau principle, during self-consistent field (SCF) iterations, the MOM forces orbital occupation to… read more here.
Keywords: maximum overlap; mom; chemistry; method ... See more keywords