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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2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v118_n14_p_Alcoba http://hdl.handle.net/20.500.12110/paper_00207608_v118_n14_p_Alcoba |
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paper:paper_00207608_v118_n14_p_Alcoba2023-06-08T14:41:35Z An orbital localization criterion based on the topological analysis of the electron localization function at correlated level 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. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v118_n14_p_Alcoba 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 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. |
| 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 |
| publishDate |
2018 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v118_n14_p_Alcoba http://hdl.handle.net/20.500.12110/paper_00207608_v118_n14_p_Alcoba |
| _version_ |
1768545911009443840 |