Note: Energy convexity and density matrices in molecular systems
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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Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v137_n22_p_Bochicchio |
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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 |