Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
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 computati...
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| Autores principales: | , , |
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_02599791_v50_n8_p2155_Massaccesi |
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| Sumario: | 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. © 2012 Springer Science+Business Media, LLC. |
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