Note: Energy convexity and density matrices in molecular systems

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A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.16...

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Detalles Bibliográficos
Autores principales:	Bochicchio, R.C., Rial, D.
Formato:	Artículo publishedVersion
Lenguaje:	Inglés
Publicado:	2012
Materias:	Density matrix Molecular systems Quantum theory Matrix algebra
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v137_n22_p_Bochicchio
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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spelling	paperaa:paper_00219606_v137_n22_p_Bochicchio2023-06-12T16:43:26Z Note: Energy convexity and density matrices in molecular systems J Chem Phys 2012;137(22) Bochicchio, R.C. Rial, D. Density matrix Molecular systems Quantum theory Matrix algebra A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.1691 and points out its suitability and perspective advances. © 2012 American Institute of Physics. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Rial, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2012 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v137_n22_p_Bochicchio
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language	Inglés
orig_language_str_mv	eng
topic	Density matrix Molecular systems Quantum theory Matrix algebra
spellingShingle	Density matrix Molecular systems Quantum theory Matrix algebra Bochicchio, R.C. Rial, D. Note: Energy convexity and density matrices in molecular systems
topic_facet	Density matrix Molecular systems Quantum theory Matrix algebra
description	A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal reported by Perdew [Phys. Rev. Lett. 49, 1691 (1982)]10.1103/PhysRevLett.49.1691 and points out its suitability and perspective advances. © 2012 American Institute of Physics.
format	Artículo Artículo publishedVersion
author	Bochicchio, R.C. Rial, D.
author_facet	Bochicchio, R.C. Rial, D.
author_sort	Bochicchio, R.C.
title	Note: Energy convexity and density matrices in molecular systems
title_short	Note: Energy convexity and density matrices in molecular systems
title_full	Note: Energy convexity and density matrices in molecular systems
title_fullStr	Note: Energy convexity and density matrices in molecular systems
title_full_unstemmed	Note: Energy convexity and density matrices in molecular systems
title_sort	note: energy convexity and density matrices in molecular systems
publishDate	2012
url	http://hdl.handle.net/20.500.12110/paper_00219606_v137_n22_p_Bochicchio
work_keys_str_mv	AT bochicchiorc noteenergyconvexityanddensitymatricesinmolecularsystems AT riald noteenergyconvexityanddensitymatricesinmolecularsystems
_version_	1769810376715665408

Note: Energy convexity and density matrices in molecular systems

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