Why doubly excited determinants govern configuration interaction calculations of electron correlations
classification
🪐 quant-ph
cond-mat.str-elphysics.atm-clusphysics.chem-ph
keywords
determinantscalculationsconfigurationdoublyelectronexcitedinteractioncomputational
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Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play a negligible role. Instead, doubly excited determinants rule the rostrum in this kind of configuration interaction calculations. We explain mathematically why it must be so.
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