A fast approximate extension of the interacting quantum atoms energy decomposition to excited states
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DOI: 10.1002/jcc.26863
Abstract: An approach is developed for the fast calculation of the interacting quantum atoms energy decomposition (IQA) from the information contained in the first order reduced density matrix only. The proposed methodology utilizes an approximate exchange‐correlation… read more here.
Keywords: density; quantum atoms; excited states; energy ... See more keywords