Implications of pinned occupation numbers for natural orbital expansions: I. Generalizing the concept of active spaces
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DOI: 10.1088/1367-2630/ab64b0
Abstract: The concept of active spaces simplifies the description of interacting quantum many-body systems by restricting to a neighbourhood of active orbitals around the Fermi level. The respective wavefunction ansatzes which involve all possible electron configurations… read more here.
Keywords: occupation numbers; implications pinned; concept active; active spaces ... See more keywords