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

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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, Gustavo Ernesto, Oña, Ofelia Beatriz
Publicado:	2012
Materias:	Correlation matrix Electronic correlation effects G-particle-hole matrix Hypervirial of the G-particle-hole operator Point group symmetry
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v50_n8_p2155_Massaccesi http://hdl.handle.net/20.500.12110/paper_02599791_v50_n8_p2155_Massaccesi
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_02599791_v50_n8_p2155_Massaccesi
record_format	dspace
spelling	paper:paper_02599791_v50_n8_p2155_Massaccesi2023-06-08T15:22:08Z Symmetry-adapted formulation of the G-particle-hole hypervirial equation method Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz 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. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v50_n8_p2155_Massaccesi 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, Gustavo Ernesto Oña, Ofelia Beatriz 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.
author	Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz
author_facet	Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz
author_sort	Massaccesi, Gustavo Ernesto
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
publishDate	2012
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v50_n8_p2155_Massaccesi http://hdl.handle.net/20.500.12110/paper_02599791_v50_n8_p2155_Massaccesi
work_keys_str_mv	AT massaccesigustavoernesto symmetryadaptedformulationofthegparticleholehypervirialequationmethod AT onaofeliabeatriz symmetryadaptedformulationofthegparticleholehypervirialequationmethod
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Symmetry-adapted formulation of the G-particle-hole hypervirial equation method

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