| dc.creator | Massaccesi, Gustavo E. | |
| dc.creator | Alcoba, Diego Ricardo | |
| dc.creator | Oña, Ofelia Beatriz | |
| dc.date | 2012-09 | |
| dc.date | 2022-05-04T18:27:33Z | |
| dc.date.accessioned | 2023-07-15T04:47:18Z | |
| dc.date.available | 2023-07-15T04:47:18Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/135632 | |
| dc.identifier | issn:0259-9791 | |
| dc.identifier | issn:1572-8897 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/7470887 | |
| dc.description | 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. | |
| dc.description | Facultad de Ciencias Exactas | |
| dc.description | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | |
| dc.format | application/pdf | |
| dc.format | 2155-2167 | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by/4.0/ | |
| dc.rights | Creative Commons Attribution 4.0 International (CC BY 4.0) | |
| dc.subject | Química | |
| dc.subject | Matemática | |
| dc.subject | Correlation matrix | |
| dc.subject | G-particle-hole matrix | |
| dc.subject | Electronic correlation effects | |
| dc.subject | Hypervirial of the G-particle-hole operator | |
| dc.subject | Point group symmetry | |
| dc.title | Symmetry-adapted formulation of the G-particle-hole hypervirial equation method | |
| dc.type | Articulo | |
| dc.type | Articulo | |
