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
Publicado: 2007
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:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v108_n6_p1090_Valdemoro
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 paper:paper_00207608_v108_n6_p1090_Valdemoro
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spelling paper:paper_00207608_v108_n6_p1090_Valdemoro2023-06-08T14:41:30Z Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition 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. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v108_n6_p1090_Valdemoro 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
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.
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
publishDate 2007
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v108_n6_p1090_Valdemoro
http://hdl.handle.net/20.500.12110/paper_00207608_v108_n6_p1090_Valdemoro
_version_ 1768541970574082048

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