Busque entre los 157103 recursos disponibles en el repositorio
Mostrar el registro sencillo del ítem
dc.date.accessioned | 2022-05-04T18:27:33Z | |
dc.date.available | 2022-05-04T18:27:33Z | |
dc.date.issued | 2012-09 | |
dc.identifier.uri | http://sedici.unlp.edu.ar/handle/10915/135632 | |
dc.description.abstract | 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. | en |
dc.format.extent | 2155-2167 | es |
dc.language | en | es |
dc.subject | Correlation matrix | es |
dc.subject | G-particle-hole matrix | es |
dc.subject | Electronic correlation effects | es |
dc.subject | Hypervirial of the G-particle-hole operator | es |
dc.subject | Point group symmetry | es |
dc.title | Symmetry-adapted formulation of the G-particle-hole hypervirial equation method | en |
dc.type | Articulo | es |
sedici.identifier.other | doi:10.1007/s10910-012-0023-9 | es |
sedici.identifier.issn | 0259-9791 | es |
sedici.identifier.issn | 1572-8897 | es |
sedici.creator.person | Massaccesi, Gustavo E. | es |
sedici.creator.person | Alcoba, Diego Ricardo | es |
sedici.creator.person | Oña, Ofelia Beatriz | es |
sedici.subject.materias | Química | es |
sedici.subject.materias | Matemática | es |
sedici.description.fulltext | true | es |
mods.originInfo.place | Facultad de Ciencias Exactas | es |
mods.originInfo.place | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | es |
sedici.subtype | Articulo | es |
sedici.rights.license | Creative Commons Attribution 4.0 International (CC BY 4.0) | |
sedici.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
sedici.description.peerReview | peer-review | es |
sedici.relation.journalTitle | Journal of Mathematical Chemistry | es |
sedici.relation.journalVolumeAndIssue | vol. 50, no. 8 | es |