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

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