Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_02599791_v52_n7_p1794_Alcoba |
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todo:paper_02599791_v52_n7_p1794_Alcoba2023-10-03T15:11:45Z Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method Alcoba, D.R. Massaccesi, G.E. Oña, O.B. Torres-Vega, J.J. Lain, L. Torre, A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Alcoba, D.R. Massaccesi, G.E. Oña, O.B. Torres-Vega, J.J. Lain, L. Torre, A. 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. |
| format |
JOUR |
| author |
Alcoba, D.R. Massaccesi, G.E. Oña, O.B. Torres-Vega, J.J. Lain, L. Torre, A. |
| author_facet |
Alcoba, D.R. Massaccesi, G.E. Oña, O.B. Torres-Vega, J.J. Lain, L. Torre, A. |
| author_sort |
Alcoba, D.R. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_02599791_v52_n7_p1794_Alcoba |
| work_keys_str_mv |
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