Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids

Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM (Valdemoro et al, in Int J Quantum Chem 112:2965, 2012), which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al, in Int J Quantum Chem...

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Autores principales:	Torres Vega, Juan José, Massaccesi, Gustavo Ernesto, Ríos, Elías Daniel, Camjayi, Alberto, Torre, Alicia, Lain, Luis, Oña, Ofelia Beatriz, Tiznado, William, Alcoba, Diego Ricardo
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2021
Materias:	Física Química Reduced density matrix Hypervirial Equations of motion Point group symmetry Solid model
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/146527
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-146527
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Física Química Reduced density matrix Hypervirial Equations of motion Point group symmetry Solid model
spellingShingle	Física Química Reduced density matrix Hypervirial Equations of motion Point group symmetry Solid model Torres Vega, Juan José Massaccesi, Gustavo Ernesto Ríos, Elías Daniel Camjayi, Alberto Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Tiznado, William Alcoba, Diego Ricardo Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids
topic_facet	Física Química Reduced density matrix Hypervirial Equations of motion Point group symmetry Solid model
description	Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM (Valdemoro et al, in Int J Quantum Chem 112:2965, 2012), which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al, in Int J Quantum Chem 109:3178, 2009) and that of the equations-of-motion (EOM), by Simons and Smith (Simons and Smith, in J Chem Phys 58:4899, 1973). The present work improves that hybrid method by introducing the point group symmetry within its framework, providing a higher computational efficiency. We report results which show the achievements attained by using the symmetry-adapted methodology. The new formulation turns out to be particularly suitable for characterizing solid models, as cyclic one-dimensional chains.
format	Articulo Articulo
author	Torres Vega, Juan José Massaccesi, Gustavo Ernesto Ríos, Elías Daniel Camjayi, Alberto Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Tiznado, William Alcoba, Diego Ricardo
author_facet	Torres Vega, Juan José Massaccesi, Gustavo Ernesto Ríos, Elías Daniel Camjayi, Alberto Torre, Alicia Lain, Luis Oña, Ofelia Beatriz Tiznado, William Alcoba, Diego Ricardo
author_sort	Torres Vega, Juan José
title	Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids
title_short	Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids
title_full	Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids
title_fullStr	Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids
title_full_unstemmed	Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids
title_sort	symmetry-adapted formulation of the hybrid treatment resulting from the g-particle-hole hypervirial equation and equations of motion methods: a procedure for modeling solids
publishDate	2021
url	http://sedici.unlp.edu.ar/handle/10915/146527
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Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids

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