Fractional-occupation-number based divide-and-conquer coupled-cluster theory
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DOI: 10.1016/j.cplett.2018.09.056
Abstract: Abstract We have extended the divide-and-conquer (DC) coupled-cluster with singles and doubles (CCSD) to a fractional occupation number (FON) formalism, denoted as FON-DC-CCSD, using the thermal Wick theorem. The motivation is to address the inconsistency… read more here.
Keywords: divide conquer; occupation; fractional occupation; coupled cluster ... See more keywords