Decomposition of the first-order reduced density matrix: An isopycnic localization treatment

In this work, we propose a partitioning of the first-order reduced density matrix corresponding to an N-electron system into first-order reduced density matrices associated with regions defined in the real space (regional matrices). The treatment is based on an isopycnic orbital localization transfo...

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Autores principales: Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L.
Formato: JOUR
Materias:
Computational methods
Decomposition
Mathematical transformations
Phase transitions
Real time systems
Stiffness matrix
High transferability
Identical localized orbitals
Localization in space
Reduced density matrices
Electrons
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v110_n29_p9254_Alcoba
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v110_n29_p9254_Alcoba
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spelling todo:paper_10895639_v110_n29_p9254_Alcoba2023-10-03T16:04:34Z Decomposition of the first-order reduced density matrix: An isopycnic localization treatment Alcoba, D.R. Bochicchio, R.C. Torre, A. Lain, L. Computational methods Decomposition Mathematical transformations Phase transitions Real time systems Stiffness matrix High transferability Identical localized orbitals Localization in space Reduced density matrices Electrons In this work, we propose a partitioning of the first-order reduced density matrix corresponding to an N-electron system into first-order reduced density matrices associated with regions defined in the real space (regional matrices). The treatment is based on an isopycnic orbital localization transformation that provides regional matrices that are diagonalized by identical localized orbitals, having many attributes associated with chemical concepts (appropriate localization in space, high transferability, etc.). Although the obtained numerical values are similar to those arising from previous studies, their interpretation is more rigorous and the computational cost is much lower. © 2006 American Chemical Society. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v110_n29_p9254_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 Computational methods
Decomposition
Mathematical transformations
Phase transitions
Real time systems
Stiffness matrix
High transferability
Identical localized orbitals
Localization in space
Reduced density matrices
Electrons
spellingShingle Computational methods
Decomposition
Mathematical transformations
Phase transitions
Real time systems
Stiffness matrix
High transferability
Identical localized orbitals
Localization in space
Reduced density matrices
Electrons
Alcoba, D.R.
Bochicchio, R.C.
Torre, A.
Lain, L.
Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
topic_facet Computational methods
Decomposition
Mathematical transformations
Phase transitions
Real time systems
Stiffness matrix
High transferability
Identical localized orbitals
Localization in space
Reduced density matrices
Electrons
description In this work, we propose a partitioning of the first-order reduced density matrix corresponding to an N-electron system into first-order reduced density matrices associated with regions defined in the real space (regional matrices). The treatment is based on an isopycnic orbital localization transformation that provides regional matrices that are diagonalized by identical localized orbitals, having many attributes associated with chemical concepts (appropriate localization in space, high transferability, etc.). Although the obtained numerical values are similar to those arising from previous studies, their interpretation is more rigorous and the computational cost is much lower. © 2006 American Chemical Society.
format JOUR
author Alcoba, D.R.
Bochicchio, R.C.
Torre, A.
Lain, L.
author_facet Alcoba, D.R.
Bochicchio, R.C.
Torre, A.
Lain, L.
author_sort Alcoba, D.R.
title Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
title_short Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
title_full Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
title_fullStr Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
title_full_unstemmed Decomposition of the first-order reduced density matrix: An isopycnic localization treatment
title_sort decomposition of the first-order reduced density matrix: an isopycnic localization treatment
url http://hdl.handle.net/20.500.12110/paper_10895639_v110_n29_p9254_Alcoba
work_keys_str_mv AT alcobadr decompositionofthefirstorderreduceddensitymatrixanisopycniclocalizationtreatment
AT bochicchiorc decompositionofthefirstorderreduceddensitymatrixanisopycniclocalizationtreatment
AT torrea decompositionofthefirstorderreduceddensitymatrixanisopycniclocalizationtreatment
AT lainl decompositionofthefirstorderreduceddensitymatrixanisopycniclocalizationtreatment
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