Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations

The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem...

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Autor principal: Oña, Ofelia Beatriz
Publicado: 2012
Materias:
Correlation matrix
Electronic correlation effects
G-particle-hole matrix
Hermitian operator method
Hypervirial of the G-particle-hole matrix
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v50_n3_p492_Valdemoro
http://hdl.handle.net/20.500.12110/paper_02599791_v50_n3_p492_Valdemoro
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_02599791_v50_n3_p492_Valdemoro2023-06-08T15:22:08Z Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations Oña, Ofelia Beatriz Correlation matrix Electronic correlation effects G-particle-hole matrix Hermitian operator method Hypervirial of the G-particle-hole matrix The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV. © 2011 Springer Science+Business Media, LLC. 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_n3_p492_Valdemoro http://hdl.handle.net/20.500.12110/paper_02599791_v50_n3_p492_Valdemoro
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
Hermitian operator method
Hypervirial of the G-particle-hole matrix
spellingShingle Correlation matrix
Electronic correlation effects
G-particle-hole matrix
Hermitian operator method
Hypervirial of the G-particle-hole matrix
Oña, Ofelia Beatriz
Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
topic_facet Correlation matrix
Electronic correlation effects
G-particle-hole matrix
Hermitian operator method
Hypervirial of the G-particle-hole matrix
description The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV. © 2011 Springer Science+Business Media, LLC.
author Oña, Ofelia Beatriz
author_facet Oña, Ofelia Beatriz
author_sort Oña, Ofelia Beatriz
title Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_short Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_full Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_fullStr Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_full_unstemmed Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
title_sort combining the g-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
publishDate 2012
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v50_n3_p492_Valdemoro
http://hdl.handle.net/20.500.12110/paper_02599791_v50_n3_p492_Valdemoro
work_keys_str_mv AT onaofeliabeatriz combiningthegparticleholehypervirialequationandthehermitianoperatormethodtostudyelectronicexcitationsanddeexcitations
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