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Domain‐averaged Fermi hole and domain‐restricted reduced density matrices: A critical comparison
Author(s) -
Alcoba Diego R.,
Bochicchio Roberto C.,
Lain Luis,
Torre Alicia
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22579
Subject(s) - domain (mathematical analysis) , density matrix , statistical physics , simple (philosophy) , matrix (chemical analysis) , fermi gamma ray space telescope , wave function , physics , quantum , function (biology) , work (physics) , quantum mechanics , mathematics , materials science , mathematical analysis , philosophy , epistemology , evolutionary biology , composite material , biology
Abstract The knowledge of the properties and the applicability of domain‐restricted matrices has provided important advances in the description of molecular electronic distributions. In this work, we perform a critical comparison between two different methods: the domain‐averaged Fermi hole (DAFH) approach and the domain‐restricted first‐order reduced density matrix (DRRDM) one, focusing our study on both physical and mathematical points of view. Our results permit to show that both methods have a markedly different behavior at correlated wave function level: the DAFH approach provides information related with electron cloud localization and populations while the DRRDM is a true density matrix. To exemplify the theoretical discussion, we present a numerical test example and a simple analytical model that show such features. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011