Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method

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High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl...

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Autores principales:	Massaccesi, Gustavo Ernesto, Oña, Ofelia Beatriz
Publicado:	2014
Materias:	G-particle-hole matrix Hermitian operator method Hypervirial of the G-particle-hole operator Point group symmetry Reduced density matrix
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v52_n7_p1794_Alcoba http://hdl.handle.net/20.500.12110/paper_02599791_v52_n7_p1794_Alcoba
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_02599791_v52_n7_p1794_Alcoba
record_format	dspace
spelling	paper:paper_02599791_v52_n7_p1794_Alcoba2025-07-30T18:00:29Z Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz G-particle-hole matrix Hermitian operator method Hypervirial of the G-particle-hole operator Point group symmetry Reduced density matrix High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127, 1973). This work reports a suitable strategy to introduce the point group symmetry within the framework of the combined GHV-HO method, which leads to an improvement of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements in selected chemical systems of several geometries. The new formulation is used to study the low-lying excited states torsional potentials in the ethylene molecule. © 2014 Springer International Publishing Switzerland. 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. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v52_n7_p1794_Alcoba http://hdl.handle.net/20.500.12110/paper_02599791_v52_n7_p1794_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	G-particle-hole matrix Hermitian operator method Hypervirial of the G-particle-hole operator Point group symmetry Reduced density matrix
spellingShingle	G-particle-hole matrix Hermitian operator method Hypervirial of the G-particle-hole operator Point group symmetry Reduced density matrix Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
topic_facet	G-particle-hole matrix Hermitian operator method Hypervirial of the G-particle-hole operator Point group symmetry Reduced density matrix
description	High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127, 1973). This work reports a suitable strategy to introduce the point group symmetry within the framework of the combined GHV-HO method, which leads to an improvement of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements in selected chemical systems of several geometries. The new formulation is used to study the low-lying excited states torsional potentials in the ethylene molecule. © 2014 Springer International Publishing Switzerland.
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 combined G-particle-hole hypervirial equation and Hermitian operator method
title_short	Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_full	Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_fullStr	Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_full_unstemmed	Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_sort	symmetry-adapted formulation of the combined g-particle-hole hypervirial equation and hermitian operator method
publishDate	2014
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v52_n7_p1794_Alcoba http://hdl.handle.net/20.500.12110/paper_02599791_v52_n7_p1794_Alcoba
work_keys_str_mv	AT massaccesigustavoernesto symmetryadaptedformulationofthecombinedgparticleholehypervirialequationandhermitianoperatormethod AT onaofeliabeatriz symmetryadaptedformulationofthecombinedgparticleholehypervirialequationandhermitianoperatormethod
_version_	1840326599515308032

Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method

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