Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin

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This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expecta...

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Autores principales: Torre, A., Alcoba, D.R., Lain, L., Bochicchio, R.C.
Formato: JOUR
Materias:
Cumulant matrices
Cumulants
Doublet state
Electron systems
Expectation values
Local spin
Matrix elements
Second-order reduced density
Spin densities
Gene expression
Quantum theory
Spin dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v114_n6_p2344_Torre
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v114_n6_p2344_Torre
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spelling todo:paper_10895639_v114_n6_p2344_Torre2023-10-03T16:04:42Z Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin Torre, A. Alcoba, D.R. Lain, L. Bochicchio, R.C. Cumulant matrices Cumulants Doublet state Electron systems Expectation values Local spin Matrix elements Second-order reduced density Spin densities Gene expression Quantum theory Spin dynamics This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S 2 〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitais in selected molecules and radicals in triplet and doublet states. © 2010 American Chemical Society. 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_10895639_v114_n6_p2344_Torre
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Cumulant matrices
Cumulants
Doublet state
Electron systems
Expectation values
Local spin
Matrix elements
Second-order reduced density
Spin densities
Gene expression
Quantum theory
Spin dynamics
spellingShingle Cumulant matrices
Cumulants
Doublet state
Electron systems
Expectation values
Local spin
Matrix elements
Second-order reduced density
Spin densities
Gene expression
Quantum theory
Spin dynamics
Torre, A.
Alcoba, D.R.
Lain, L.
Bochicchio, R.C.
Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
topic_facet Cumulant matrices
Cumulants
Doublet state
Electron systems
Expectation values
Local spin
Matrix elements
Second-order reduced density
Spin densities
Gene expression
Quantum theory
Spin dynamics
description This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S 2 〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitais in selected molecules and radicals in triplet and doublet states. © 2010 American Chemical Society.
format JOUR
author Torre, A.
Alcoba, D.R.
Lain, L.
Bochicchio, R.C.
author_facet Torre, A.
Alcoba, D.R.
Lain, L.
Bochicchio, R.C.
author_sort Torre, A.
title Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_short Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_full Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_fullStr Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_full_unstemmed Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_sort relationships between cumulant and spin-density matrices: application to the decomposition of spin
url http://hdl.handle.net/20.500.12110/paper_10895639_v114_n6_p2344_Torre
work_keys_str_mv AT torrea relationshipsbetweencumulantandspindensitymatricesapplicationtothedecompositionofspin
AT alcobadr relationshipsbetweencumulantandspindensitymatricesapplicationtothedecompositionofspin
AT lainl relationshipsbetweencumulantandspindensitymatricesapplicationtothedecompositionofspin
AT bochicchiorc relationshipsbetweencumulantandspindensitymatricesapplicationtothedecompositionofspin
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