Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition

Through the use of an important property of a fourth-order correlation matrix previously reported (Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Perez-Romero, E.; Casquero, F. J. Int J Quantum Chem 2002, 90, 1555; Alcoba, D. R.; Valdemoro, C. Phys Rev A 2001, 64, 062105) four new equivalent forms of the...

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Detalles Bibliográficos
Autores principales:	Valdemoro, C., Tel, L.M., Pérez-Romero, E., Alcoba, D.R.
Formato:	JOUR
Materias:	Antihermitian contracted Schrödinger equation Contracted Schrödinger equation Correlation matrix Electronic correlation effects Reduced density matrix Activation energy Correlation methods Contracted Schrodinger equation Schrodinger equation
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00207608_v108_n6_p1090_Valdemoro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00207608_v108_n6_p1090_Valdemoro
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spelling	todo:paper_00207608_v108_n6_p1090_Valdemoro2023-10-03T14:18:39Z Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition Valdemoro, C. Tel, L.M. Pérez-Romero, E. Alcoba, D.R. Antihermitian contracted Schrödinger equation Contracted Schrödinger equation Correlation matrix Electronic correlation effects Reduced density matrix Activation energy Correlation methods Antihermitian contracted Schrödinger equation Contracted Schrodinger equation Correlation matrix Electronic correlation effects Reduced density matrix Schrodinger equation Through the use of an important property of a fourth-order correlation matrix previously reported (Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Perez-Romero, E.; Casquero, F. J. Int J Quantum Chem 2002, 90, 1555; Alcoba, D. R.; Valdemoro, C. Phys Rev A 2001, 64, 062105) four new equivalent forms of the second-order contracted Schrödinger equation (2-CSE) are obtained. The role played by the energy terms involving these correlation matrices is crucial in the solution of these equations. The relations linking the Hermitian (Yasuda, K. Phys Rev A 1999, 59, 4133) and antiHermitian parts (Mazziotti, D. A. Phys Rev Lett 2006, 97, 142002) of the 2-CSE with these correlation energy terms are analyzed in detail. A discussion of the second-order hypervirial condition is also given here. © 2008 Wiley Periodicals, Inc. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v108_n6_p1090_Valdemoro
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Antihermitian contracted Schrödinger equation Contracted Schrödinger equation Correlation matrix Electronic correlation effects Reduced density matrix Activation energy Correlation methods Antihermitian contracted Schrödinger equation Contracted Schrodinger equation Correlation matrix Electronic correlation effects Reduced density matrix Schrodinger equation
spellingShingle	Antihermitian contracted Schrödinger equation Contracted Schrödinger equation Correlation matrix Electronic correlation effects Reduced density matrix Activation energy Correlation methods Antihermitian contracted Schrödinger equation Contracted Schrodinger equation Correlation matrix Electronic correlation effects Reduced density matrix Schrodinger equation Valdemoro, C. Tel, L.M. Pérez-Romero, E. Alcoba, D.R. Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
topic_facet	Antihermitian contracted Schrödinger equation Contracted Schrödinger equation Correlation matrix Electronic correlation effects Reduced density matrix Activation energy Correlation methods Antihermitian contracted Schrödinger equation Contracted Schrodinger equation Correlation matrix Electronic correlation effects Reduced density matrix Schrodinger equation
description	Through the use of an important property of a fourth-order correlation matrix previously reported (Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Perez-Romero, E.; Casquero, F. J. Int J Quantum Chem 2002, 90, 1555; Alcoba, D. R.; Valdemoro, C. Phys Rev A 2001, 64, 062105) four new equivalent forms of the second-order contracted Schrödinger equation (2-CSE) are obtained. The role played by the energy terms involving these correlation matrices is crucial in the solution of these equations. The relations linking the Hermitian (Yasuda, K. Phys Rev A 1999, 59, 4133) and antiHermitian parts (Mazziotti, D. A. Phys Rev Lett 2006, 97, 142002) of the 2-CSE with these correlation energy terms are analyzed in detail. A discussion of the second-order hypervirial condition is also given here. © 2008 Wiley Periodicals, Inc.
format	JOUR
author	Valdemoro, C. Tel, L.M. Pérez-Romero, E. Alcoba, D.R.
author_facet	Valdemoro, C. Tel, L.M. Pérez-Romero, E. Alcoba, D.R.
author_sort	Valdemoro, C.
title	Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
title_short	Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
title_full	Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
title_fullStr	Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
title_full_unstemmed	Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
title_sort	four new forms of the contracted schrödinger equation and their connection with the second-order hypervirial condition
url	http://hdl.handle.net/20.500.12110/paper_00207608_v108_n6_p1090_Valdemoro
work_keys_str_mv	AT valdemoroc fournewformsofthecontractedschrodingerequationandtheirconnectionwiththesecondorderhypervirialcondition AT tellm fournewformsofthecontractedschrodingerequationandtheirconnectionwiththesecondorderhypervirialcondition AT perezromeroe fournewformsofthecontractedschrodingerequationandtheirconnectionwiththesecondorderhypervirialcondition AT alcobadr fournewformsofthecontractedschrodingerequationandtheirconnectionwiththesecondorderhypervirialcondition
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Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition

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