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

Static correlated functionals for reduced density matrix functional theory

Authors: C.L. Benavides-Riveros, and M.A.L. Marques

Ref.: Eur. Phys. J. B (special issue for the 65th birthday of Hardy Gross) 91, 133 (2018)

Abstract: Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities stemming from the generalized Pauli principle, the many-body wave-function can be written explicitly in terms of the natural occupation numbers and natural orbitals. This leads to an expression for the two-particle density matrix and therefore for the correlation energy functional. This functional was then tested for a three-electron Hubbard model where it showed excellent performance both in the weak and strong correlation regimes.

Citations: 10 (Google scholar)

DOI: 10.1140/epjb/e2018-90167-8

Download

Bibtex:

@article{Benavides_Riveros_2018,
	doi = {10.1140/epjb/e2018-90167-8},
	url = {https://doi.org/10.1140%2Fepjb%2Fe2018-90167-8},
	year = 2018,
	month = {jun},
	publisher = {Springer Science and Business Media {LLC}},
	volume = {91},
	number = {6},
	author = {Carlos L. Benavides-Riveros and Miguel A. L. Marques},
	title = {Static correlated functionals for reduced density matrix functional theory},
	journal = {The European Physical Journal B}
}