An orbital localization criterion based on the theory of "fuzzy" atoms

Mostrar todas las versiones(2)

This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of "fuzzy" atoms. Our approach has several advantages over other scheme...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: JOUR
Materias:
"fuzzy" atoms
Orbital localization criterion
Algorithms
Atoms
Molecular dynamics
Atomic orbital
Planar systems
Atomic physics
algorithm
article
chemical model
computer simulation
mathematical computing
quantum theory
Computer Simulation
Mathematical Computing
Models, Chemical
Quantum Theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01928651_v27_n5_p596_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01928651_v27_n5_p596_Alcoba
record_format dspace
spelling todo:paper_01928651_v27_n5_p596_Alcoba2023-10-03T15:09:09Z An orbital localization criterion based on the theory of "fuzzy" atoms Alcoba, D.R. Lain, L. Torre, A. Bochicchio, R.C. "fuzzy" atoms Orbital localization criterion Algorithms Atoms Molecular dynamics "fuzzy" atoms Atomic orbital Orbital localization criterion Planar systems Atomic physics algorithm article chemical model computer simulation mathematical computing quantum theory Algorithms Computer Simulation Mathematical Computing Models, Chemical Quantum Theory This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of "fuzzy" atoms. Our approach has several advantages over other schemes: it is computationally inexpensive, preserves the σ/π-separability in planar systems and provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and atomic occupancies. The corresponding algorithm has been implemented and its efficiency tested on selected molecular systems. © 2006 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_01928651_v27_n5_p596_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 "fuzzy" atoms
Orbital localization criterion
Algorithms
Atoms
Molecular dynamics
"fuzzy" atoms
Atomic orbital
Orbital localization criterion
Planar systems
Atomic physics
algorithm
article
chemical model
computer simulation
mathematical computing
quantum theory
Algorithms
Computer Simulation
Mathematical Computing
Models, Chemical
Quantum Theory
spellingShingle "fuzzy" atoms
Orbital localization criterion
Algorithms
Atoms
Molecular dynamics
"fuzzy" atoms
Atomic orbital
Orbital localization criterion
Planar systems
Atomic physics
algorithm
article
chemical model
computer simulation
mathematical computing
quantum theory
Algorithms
Computer Simulation
Mathematical Computing
Models, Chemical
Quantum Theory
Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
An orbital localization criterion based on the theory of "fuzzy" atoms
topic_facet "fuzzy" atoms
Orbital localization criterion
Algorithms
Atoms
Molecular dynamics
"fuzzy" atoms
Atomic orbital
Orbital localization criterion
Planar systems
Atomic physics
algorithm
article
chemical model
computer simulation
mathematical computing
quantum theory
Algorithms
Computer Simulation
Mathematical Computing
Models, Chemical
Quantum Theory
description This work proposes a new procedure for localizing molecular and natural orbitals. The localization criterion presented here is based on the partitioning of the overlap matrix into atomic contributions within the theory of "fuzzy" atoms. Our approach has several advantages over other schemes: it is computationally inexpensive, preserves the σ/π-separability in planar systems and provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and atomic occupancies. The corresponding algorithm has been implemented and its efficiency tested on selected molecular systems. © 2006 Wiley Periodicals, Inc.
format JOUR
author Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author_facet Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author_sort Alcoba, D.R.
title An orbital localization criterion based on the theory of "fuzzy" atoms
title_short An orbital localization criterion based on the theory of "fuzzy" atoms
title_full An orbital localization criterion based on the theory of "fuzzy" atoms
title_fullStr An orbital localization criterion based on the theory of "fuzzy" atoms
title_full_unstemmed An orbital localization criterion based on the theory of "fuzzy" atoms
title_sort orbital localization criterion based on the theory of "fuzzy" atoms
url http://hdl.handle.net/20.500.12110/paper_01928651_v27_n5_p596_Alcoba
work_keys_str_mv AT alcobadr anorbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
AT lainl anorbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
AT torrea anorbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
AT bochicchiorc anorbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
AT alcobadr orbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
AT lainl orbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
AT torrea orbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
AT bochicchiorc orbitallocalizationcriterionbasedonthetheoryoffuzzyatoms
_version_ 1807317631028428800

Ejemplares similares