Symmetry-adapted formulation of the G-particle-hole hypervirial equation method

Highly accurate 2-body reduced density matrices of atoms and molecules have been directly determined without calculation of their wave functions with the use of the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int. J. Quantum Chem. 109:3178, 2009). Very recently, the computati...

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Autores principales: Massaccesi, G.E., Alcoba, D.R., Oña, O.B.
Formato: JOUR
Materias:
Correlation matrix
Electronic correlation effects
G-particle-hole matrix
Hypervirial of the G-particle-hole operator
Point group symmetry
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_02599791_v50_n8_p2155_Massaccesi
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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_02599791_v50_n8_p2155_Massaccesi2023-10-03T15:11:44Z Symmetry-adapted formulation of the G-particle-hole hypervirial equation method Massaccesi, G.E. Alcoba, D.R. Oña, O.B. Correlation matrix Electronic correlation effects G-particle-hole matrix Hypervirial of the G-particle-hole operator Point group symmetry Highly accurate 2-body reduced density matrices of atoms and molecules have been directly determined without calculation of their wave functions with the use of the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int. J. Quantum Chem. 109:3178, 2009). Very recently, the computational efficiency of the GHV method has been significantly enhanced through the use of sum factorization and matrix-matrix multiplication (Alcoba et al. in Int. J. Quantum Chem 111:937, 2011). In this paper, a detailed analysis of the matrix contractions involved in GHV calculations is carried out. The analysis leads to a convenient strategy for exploiting point group symmetry, by which the computational efficiency of the GHV method is further improved. Implementation of the symmetry-adapted formulation of the method is reported. Computer timings and hardware requirements are illustrated for several representative chemical systems. Finally, the method is applied to the well-known challenging calculation of the torsional potential in ethylene. © 2012 Springer Science+Business Media, LLC. Fil:Massaccesi, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_02599791_v50_n8_p2155_Massaccesi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Correlation matrix
Electronic correlation effects
G-particle-hole matrix
Hypervirial of the G-particle-hole operator
Point group symmetry
spellingShingle Correlation matrix
Electronic correlation effects
G-particle-hole matrix
Hypervirial of the G-particle-hole operator
Point group symmetry
Massaccesi, G.E.
Alcoba, D.R.
Oña, O.B.
Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
topic_facet Correlation matrix
Electronic correlation effects
G-particle-hole matrix
Hypervirial of the G-particle-hole operator
Point group symmetry
description Highly accurate 2-body reduced density matrices of atoms and molecules have been directly determined without calculation of their wave functions with the use of the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int. J. Quantum Chem. 109:3178, 2009). Very recently, the computational efficiency of the GHV method has been significantly enhanced through the use of sum factorization and matrix-matrix multiplication (Alcoba et al. in Int. J. Quantum Chem 111:937, 2011). In this paper, a detailed analysis of the matrix contractions involved in GHV calculations is carried out. The analysis leads to a convenient strategy for exploiting point group symmetry, by which the computational efficiency of the GHV method is further improved. Implementation of the symmetry-adapted formulation of the method is reported. Computer timings and hardware requirements are illustrated for several representative chemical systems. Finally, the method is applied to the well-known challenging calculation of the torsional potential in ethylene. © 2012 Springer Science+Business Media, LLC.
format JOUR
author Massaccesi, G.E.
Alcoba, D.R.
Oña, O.B.
author_facet Massaccesi, G.E.
Alcoba, D.R.
Oña, O.B.
author_sort Massaccesi, G.E.
title Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_short Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_full Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_fullStr Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_full_unstemmed Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_sort symmetry-adapted formulation of the g-particle-hole hypervirial equation method
url http://hdl.handle.net/20.500.12110/paper_02599791_v50_n8_p2155_Massaccesi
work_keys_str_mv AT massaccesige symmetryadaptedformulationofthegparticleholehypervirialequationmethod
AT alcobadr symmetryadaptedformulationofthegparticleholehypervirialequationmethod
AT onaob symmetryadaptedformulationofthegparticleholehypervirialequationmethod
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