An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function all...

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Detalles Bibliográficos
Autores principales:	Alcoba, D.R., Oña, O.B., Torre, A., Lain, L., Tiznado, W.
Formato:	JOUR
Materias:	electron localization function isopycnic transformation orbital localization criterion Linear transformations Electron localization function Isopycnic transformation Its efficiencies Localization algorithm Localization index Molecular systems Orbital localization criterion Topological analysis Topology
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00207608_v118_n14_p_Alcoba
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00207608_v118_n14_p_Alcoba
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spelling	todo:paper_00207608_v118_n14_p_Alcoba2023-10-03T14:18:47Z An orbital localization criterion based on the topological analysis of the electron localization function at correlated level Alcoba, D.R. Oña, O.B. Torre, A. Lain, L. Tiznado, W. electron localization function isopycnic transformation orbital localization criterion Linear transformations Electron localization function Isopycnic transformation Its efficiencies Localization algorithm Localization index Molecular systems Orbital localization criterion Topological analysis Topology This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization. © 2018 Wiley Periodicals, Inc. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v118_n14_p_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	electron localization function isopycnic transformation orbital localization criterion Linear transformations Electron localization function Isopycnic transformation Its efficiencies Localization algorithm Localization index Molecular systems Orbital localization criterion Topological analysis Topology
spellingShingle	electron localization function isopycnic transformation orbital localization criterion Linear transformations Electron localization function Isopycnic transformation Its efficiencies Localization algorithm Localization index Molecular systems Orbital localization criterion Topological analysis Topology Alcoba, D.R. Oña, O.B. Torre, A. Lain, L. Tiznado, W. An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
topic_facet	electron localization function isopycnic transformation orbital localization criterion Linear transformations Electron localization function Isopycnic transformation Its efficiencies Localization algorithm Localization index Molecular systems Orbital localization criterion Topological analysis Topology
description	This work describes a procedure for localizing orbitals based on the topological analysis of the electron localization function at correlated level. The decomposition of the overlap matrix according to the partitioning of the three dimensional physical space into basins provided by that function allows us to define a localization index to be maximized using isopycnic orbital transformations. The localization algorithm has been computationally implemented and its efficiency tested on selected molecular systems at equilibrium, stretched, and twisted geometries. We report results which allow to analyze the influence of the correlated and uncorrelated treatments on the orbital localization. © 2018 Wiley Periodicals, Inc.
format	JOUR
author	Alcoba, D.R. Oña, O.B. Torre, A. Lain, L. Tiznado, W.
author_facet	Alcoba, D.R. Oña, O.B. Torre, A. Lain, L. Tiznado, W.
author_sort	Alcoba, D.R.
title	An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_short	An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_full	An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_fullStr	An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_full_unstemmed	An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
title_sort	orbital localization criterion based on the topological analysis of the electron localization function at correlated level
url	http://hdl.handle.net/20.500.12110/paper_00207608_v118_n14_p_Alcoba
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An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

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