2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1997

Natural extension of Hartree–Fock through extremal 1-fermion information: overview and application to the lithium atom

Authors: C.L. Benavides-Riveros, and C. Schilling

Ref.: Z. Phys. Chem. 230, 703-717 (2016)

Abstract: Fermionic natural occupation numbers do not only obey Pauli 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 fermion quantum state has a significantly simpler structure. We recall the recently proposed natural extension of the Hartree–Fock ansatz based on this structural simplication. 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.

Citations: 18 (Google scholar)

DOI: https://doi.org/10.1515/zpch-2015-0732

Download

Bibtex:

@article{Benavides_Riveros_2016,
	doi = {10.1515/zpch-2015-0732},
	url = {https://doi.org/10.1515%2Fzpch-2015-0732},
	year = 2016,
	month = {feb},
	publisher = {Walter de Gruyter {GmbH}},
	volume = {230},
	number = {5-7},
	pages = {703--717},
	author = {Carlos L. Benavides-Riveros and Christian Schilling},
	title = {Natural Extension of Hartree{\textendash}Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom},
	journal = {Zeitschrift für Physikalische Chemie}
}