Symmetry-adapted formulation of the G-particle-hole hypervirial equation method |
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Authors: | Gustavo E Massaccesi Diego R Alcoba Ofelia B O?a |
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Institution: | 1. Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina 2. Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina 3. Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina 4. Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428, Buenos Aires, Argentina 5. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Universidad Nacional de La Plata, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900, La Plata, Argentina
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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. |
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