Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison

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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 a...

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Detalles Bibliográficos
Autores principales: Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
Formato: JOUR
Materias:
population analysis
reduced density matrices
Analytical model
Correlated wave functions
Density matrix
Electron clouds
Electronic distribution
Fermi holes
First-order
Numerical tests
Population analysis
Reduced-density matrix
True density
Mathematical models
Molecular electronics
Quantum theory
Matrix algebra
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v111_n2_p256_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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.

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