TITLE

Natural Extension of Hartree-Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom

AUTHOR(S)
Benavides-Riveros, Carlos L.; Schilling, Christian
PUB. DATE
May 2016
SOURCE
Zeitschrift für Physikalische Chemie;May2016, Vol. 230 Issue 5-7, p703
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Fermionic natural occupation numbers do not only obey Pauli's exclusion principle but are even stronger restricted by so-called generalized Pauli constraints. Whenever given natural occupation numbers lie on the boundary of the allowed region the corresponding N-fermion quantum state has a significantly simpler structure. We recall the recently proposed natural extension of the Hartree-Fock ansatz based on this structural simplification. This variational ansatz is tested for the lithium atom. Intriguingly, the underlying mathematical structure yields universal geometrical bounds on the correlation energy reconstructed by this ansatz.
ACCESSION #
115198473

 

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