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Generalized Pauli constraints in reduced density matrix functional theory

Authors: Iris Theophilou, Nektarios N. Lathiotakis, M.A.L. Marques, and Nicole Helbig

Ref.: J. Chem. Phys. 142, 154108 (2015)

Abstract: Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Colemans ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.

Citations: 34 (Google scholar)

DOI: 10.1063/1.4918346

URL: arxiv.org

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Bibtex:

@article{Theophilou_2015,
	doi = {10.1063/1.4918346},
	url = {https://doi.org/10.1063%2F1.4918346},
	year = 2015,
	month = {apr},
	publisher = {{AIP} Publishing},
	volume = {142},
	number = {15},
	pages = {154108},
	author = {Iris Theophilou and Nektarios N. Lathiotakis and Miguel A. L. Marques and Nicole Helbig},
	title = {Generalized Pauli constraints in reduced density matrix functional theory},
	journal = {The Journal of Chemical Physics}
}