Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation

The G-particle-hole hypervirial (GHV) equation has been recently reported (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics Vancouver: Canada, 2008. Alcoba et al., Int J Quantum Chem 2009, 109, 3178; Valdemoro et al., Int J Quantum Chem 200...

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Autores principales: Alcoba, D.R., Tel, L.M., Pérez-Romero, E., Valdemoro, C.
Formato: JOUR
Materias:
contracted Schrödinger equation
correlation matrix
electronic correlation effects
G-matrix
hypervirial of the G-particle-hole matrix
reduced density matrix
Dinger equation
Reduced-density matrix
Computational efficiency
Correlation detectors
Quantum theory
Matrix algebra
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v111_n5_p937_Alcoba
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00207608_v111_n5_p937_Alcoba
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spelling todo:paper_00207608_v111_n5_p937_Alcoba2023-10-03T14:18:42Z Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation Alcoba, D.R. Tel, L.M. Pérez-Romero, E. Valdemoro, C. contracted Schrödinger equation correlation matrix electronic correlation effects G-matrix hypervirial of the G-particle-hole matrix reduced density matrix correlation matrix Dinger equation electronic correlation effects G-matrix hypervirial of the G-particle-hole matrix Reduced-density matrix Computational efficiency Correlation detectors Quantum theory Matrix algebra The G-particle-hole hypervirial (GHV) equation has been recently reported (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics Vancouver: Canada, 2008. Alcoba et al., Int J Quantum Chem 2009, 109, 3178; Valdemoro et al., Int J Quantum Chem 2009, 109, 2622). This equation is the newest member of the family of equations which can be obtained by applying a matrix-contracting mapping (Valdemoro, An R Soc Esp Fís 1983, 79, 106; Valdemoro, Phys Rev A 1985, 31, 2114; Valdemoro, in Density Matrices and Density Functionals, Reidel: Dordrecht, 1987; p 275.) to the matrix representation in the N-electron space of the Schrödinger, Liouville and hypervirial equations. The procedure that we have applied in order to solve the GHV equation exploits the stationary property of the hypervirials (Hirschfelder, J Chem Phys 1960, 33, 1462; Hirschfelder and Epstein, Phys Rev 1961, 123, 1495) and follows the general lines of Mazziotti's variational approach for solving the anti-Hermitian contracted Schrödinger equation (ACSE) (Mazziotti, Phys Rev Lett 2006, 97, 143002; Mazziotti, Phys Rev A 2007, 75, 022505; Mazziotti, J Chem Phys 2007, 126, 184101). In this article, we report how the method's convergence has been significantly enhanced and how its computational scaling has been considerably reduced (in both floating-point operations and storage). The results for a variety of atomic and molecular calculations confirming these methodological improvements are reported here. Copyright © 2010 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_v111_n5_p937_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 contracted Schrödinger equation
correlation matrix
electronic correlation effects
G-matrix
hypervirial of the G-particle-hole matrix
reduced density matrix
correlation matrix
Dinger equation
electronic correlation effects
G-matrix
hypervirial of the G-particle-hole matrix
Reduced-density matrix
Computational efficiency
Correlation detectors
Quantum theory
Matrix algebra
spellingShingle contracted Schrödinger equation
correlation matrix
electronic correlation effects
G-matrix
hypervirial of the G-particle-hole matrix
reduced density matrix
correlation matrix
Dinger equation
electronic correlation effects
G-matrix
hypervirial of the G-particle-hole matrix
Reduced-density matrix
Computational efficiency
Correlation detectors
Quantum theory
Matrix algebra
Alcoba, D.R.
Tel, L.M.
Pérez-Romero, E.
Valdemoro, C.
Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
topic_facet contracted Schrödinger equation
correlation matrix
electronic correlation effects
G-matrix
hypervirial of the G-particle-hole matrix
reduced density matrix
correlation matrix
Dinger equation
electronic correlation effects
G-matrix
hypervirial of the G-particle-hole matrix
Reduced-density matrix
Computational efficiency
Correlation detectors
Quantum theory
Matrix algebra
description The G-particle-hole hypervirial (GHV) equation has been recently reported (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics Vancouver: Canada, 2008. Alcoba et al., Int J Quantum Chem 2009, 109, 3178; Valdemoro et al., Int J Quantum Chem 2009, 109, 2622). This equation is the newest member of the family of equations which can be obtained by applying a matrix-contracting mapping (Valdemoro, An R Soc Esp Fís 1983, 79, 106; Valdemoro, Phys Rev A 1985, 31, 2114; Valdemoro, in Density Matrices and Density Functionals, Reidel: Dordrecht, 1987; p 275.) to the matrix representation in the N-electron space of the Schrödinger, Liouville and hypervirial equations. The procedure that we have applied in order to solve the GHV equation exploits the stationary property of the hypervirials (Hirschfelder, J Chem Phys 1960, 33, 1462; Hirschfelder and Epstein, Phys Rev 1961, 123, 1495) and follows the general lines of Mazziotti's variational approach for solving the anti-Hermitian contracted Schrödinger equation (ACSE) (Mazziotti, Phys Rev Lett 2006, 97, 143002; Mazziotti, Phys Rev A 2007, 75, 022505; Mazziotti, J Chem Phys 2007, 126, 184101). In this article, we report how the method's convergence has been significantly enhanced and how its computational scaling has been considerably reduced (in both floating-point operations and storage). The results for a variety of atomic and molecular calculations confirming these methodological improvements are reported here. Copyright © 2010 Wiley Periodicals, Inc.
format JOUR
author Alcoba, D.R.
Tel, L.M.
Pérez-Romero, E.
Valdemoro, C.
author_facet Alcoba, D.R.
Tel, L.M.
Pérez-Romero, E.
Valdemoro, C.
author_sort Alcoba, D.R.
title Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
title_short Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
title_full Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
title_fullStr Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
title_full_unstemmed Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
title_sort convergence and computational efficiency enhancements in the iterative solution of the g-particle-hole hypervirial equation
url http://hdl.handle.net/20.500.12110/paper_00207608_v111_n5_p937_Alcoba
work_keys_str_mv AT alcobadr convergenceandcomputationalefficiencyenhancementsintheiterativesolutionofthegparticleholehypervirialequation
AT tellm convergenceandcomputationalefficiencyenhancementsintheiterativesolutionofthegparticleholehypervirialequation
AT perezromeroe convergenceandcomputationalefficiencyenhancementsintheiterativesolutionofthegparticleholehypervirialequation
AT valdemoroc convergenceandcomputationalefficiencyenhancementsintheiterativesolutionofthegparticleholehypervirialequation
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