Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison
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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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v111_n2_p256_Alcoba |
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todo:paper_00207608_v111_n2_p256_Alcoba2023-10-03T14:18:41Z Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A. 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 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. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v111_n2_p256_Alcoba |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A. Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A. |
| author_facet |
Alcoba, D.R. Bochicchio, R.C. Lain, L. Torre, A. |
| author_sort |
Alcoba, D.R. |
| title |
Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison |
| title_short |
Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison |
| title_full |
Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison |
| title_fullStr |
Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison |
| title_full_unstemmed |
Domain-averaged Fermi hole and domain-restricted reduced density matrices: A critical comparison |
| title_sort |
domain-averaged fermi hole and domain-restricted reduced density matrices: a critical comparison |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v111_n2_p256_Alcoba |
| work_keys_str_mv |
AT alcobadr domainaveragedfermiholeanddomainrestrictedreduceddensitymatricesacriticalcomparison AT bochicchiorc domainaveragedfermiholeanddomainrestrictedreduceddensitymatricesacriticalcomparison AT lainl domainaveragedfermiholeanddomainrestrictedreduceddensitymatricesacriticalcomparison AT torrea domainaveragedfermiholeanddomainrestrictedreduceddensitymatricesacriticalcomparison |
| _version_ |
1782030078495948800 |