The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial

The equation obtained by mapping the matrix representation of the Schrödinger equation with the 2nd-order correlation transition matrix elements into the 2-body space is the so called correlation contracted Schrödinger equation (CCSE) (Alcoba, Phys Rev A 2002, 65, 032519). As shown by Alcoba (Phys R...

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Autores principales: Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E.
Formato: JOUR
Materias:
Anti-hermitian contracted schrödinger equation
Contracted schrodinger equation
Correlation matrix
Electronic correlation effects
G-matrix
Reduced density matrix
Beryllium
Correlation detectors
Correlation methods
Schrodinger equation
Mathematical operators
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v109_n14_p3178_Alcoba
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00207608_v109_n14_p3178_Alcoba2023-10-03T14:18:40Z The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial Alcoba, D.R. Valdemoro, C. Tel, L.M. Pérez-Romero, E. Anti-hermitian contracted schrödinger equation Contracted schrodinger equation Correlation matrix Electronic correlation effects G-matrix Reduced density matrix Contracted schrodinger equation Correlation matrix Electronic correlation effects G-matrix Reduced density matrix Beryllium Correlation detectors Correlation methods Schrodinger equation Mathematical operators The equation obtained by mapping the matrix representation of the Schrödinger equation with the 2nd-order correlation transition matrix elements into the 2-body space is the so called correlation contracted Schrödinger equation (CCSE) (Alcoba, Phys Rev A 2002, 65, 032519). As shown by Alcoba (Phys Rev A 2002, 65, 032519) the solution of the CCSE coincides with that of the Schrödinger equation. Here the attention is focused in the vanishing hypervirial of the correlation operator (GHV), which can be identified with the anti-Hermitian part of the CCSE. A comparative analysis of the GHV and the anti-Hermitian part of the contracted Schrödinger equation (ACSE) indicates that the former is a stronger stationarity condition than the latter. By applying a Heisenberg-like unitary transformation to the G-particle-hole operator (Valdemoro et al., Phys Rev A 2000, 61, 032507), a good approximation of the expectation value of this operator as well as of the GHV is obtained. The method is illustrated for the case of the Beryllium isoelectronic series as well as for the Li2 and BeH2 molecules. The correlation energies obtained are within 98.80-100.09% of the full-configuration interaction ones. The convergence of these calculations was faster when using the GHV than with the ACSE. © 2009 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_v109_n14_p3178_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Anti-hermitian contracted schrödinger equation
Contracted schrodinger equation
Correlation matrix
Electronic correlation effects
G-matrix
Reduced density matrix
Contracted schrodinger equation
Correlation matrix
Electronic correlation effects
G-matrix
Reduced density matrix
Beryllium
Correlation detectors
Correlation methods
Schrodinger equation
Mathematical operators
spellingShingle Anti-hermitian contracted schrödinger equation
Contracted schrodinger equation
Correlation matrix
Electronic correlation effects
G-matrix
Reduced density matrix
Contracted schrodinger equation
Correlation matrix
Electronic correlation effects
G-matrix
Reduced density matrix
Beryllium
Correlation detectors
Correlation methods
Schrodinger equation
Mathematical operators
Alcoba, D.R.
Valdemoro, C.
Tel, L.M.
Pérez-Romero, E.
The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial
topic_facet Anti-hermitian contracted schrödinger equation
Contracted schrodinger equation
Correlation matrix
Electronic correlation effects
G-matrix
Reduced density matrix
Contracted schrodinger equation
Correlation matrix
Electronic correlation effects
G-matrix
Reduced density matrix
Beryllium
Correlation detectors
Correlation methods
Schrodinger equation
Mathematical operators
description The equation obtained by mapping the matrix representation of the Schrödinger equation with the 2nd-order correlation transition matrix elements into the 2-body space is the so called correlation contracted Schrödinger equation (CCSE) (Alcoba, Phys Rev A 2002, 65, 032519). As shown by Alcoba (Phys Rev A 2002, 65, 032519) the solution of the CCSE coincides with that of the Schrödinger equation. Here the attention is focused in the vanishing hypervirial of the correlation operator (GHV), which can be identified with the anti-Hermitian part of the CCSE. A comparative analysis of the GHV and the anti-Hermitian part of the contracted Schrödinger equation (ACSE) indicates that the former is a stronger stationarity condition than the latter. By applying a Heisenberg-like unitary transformation to the G-particle-hole operator (Valdemoro et al., Phys Rev A 2000, 61, 032507), a good approximation of the expectation value of this operator as well as of the GHV is obtained. The method is illustrated for the case of the Beryllium isoelectronic series as well as for the Li2 and BeH2 molecules. The correlation energies obtained are within 98.80-100.09% of the full-configuration interaction ones. The convergence of these calculations was faster when using the GHV than with the ACSE. © 2009 Wiley Periodicals, Inc.
format JOUR
author Alcoba, D.R.
Valdemoro, C.
Tel, L.M.
Pérez-Romero, E.
author_facet Alcoba, D.R.
Valdemoro, C.
Tel, L.M.
Pérez-Romero, E.
author_sort Alcoba, D.R.
title The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial
title_short The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial
title_full The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial
title_fullStr The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial
title_full_unstemmed The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial
title_sort correlation contracted schrodinger equation: an accurate solution of the g-particle-hole hypervirial
url http://hdl.handle.net/20.500.12110/paper_00207608_v109_n14_p3178_Alcoba
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