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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. © 2012 Springer Science+Business Media, LLC.

Registro:

Documento: Artículo
Título:Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
Autor:Massaccesi, G.E.; Alcoba, D.R.; Oña, O.B.
Filiación:Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
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
Palabras clave:Correlation matrix; Electronic correlation effects; G-particle-hole matrix; Hypervirial of the G-particle-hole operator; Point group symmetry
Año:2012
Volumen:50
Número:8
Página de inicio:2155
Página de fin:2167
DOI: http://dx.doi.org/10.1007/s10910-012-0023-9
Título revista:Journal of Mathematical Chemistry
Título revista abreviado:J. Math. Chem.
ISSN:02599791
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v50_n8_p2155_Massaccesi

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Citas:

---------- APA ----------
Massaccesi, G.E., Alcoba, D.R. & Oña, O.B. (2012) . Symmetry-adapted formulation of the G-particle-hole hypervirial equation method. Journal of Mathematical Chemistry, 50(8), 2155-2167.
http://dx.doi.org/10.1007/s10910-012-0023-9
---------- CHICAGO ----------
Massaccesi, G.E., Alcoba, D.R., Oña, O.B. "Symmetry-adapted formulation of the G-particle-hole hypervirial equation method" . Journal of Mathematical Chemistry 50, no. 8 (2012) : 2155-2167.
http://dx.doi.org/10.1007/s10910-012-0023-9
---------- MLA ----------
Massaccesi, G.E., Alcoba, D.R., Oña, O.B. "Symmetry-adapted formulation of the G-particle-hole hypervirial equation method" . Journal of Mathematical Chemistry, vol. 50, no. 8, 2012, pp. 2155-2167.
http://dx.doi.org/10.1007/s10910-012-0023-9
---------- VANCOUVER ----------
Massaccesi, G.E., Alcoba, D.R., Oña, O.B. Symmetry-adapted formulation of the G-particle-hole hypervirial equation method. J. Math. Chem. 2012;50(8):2155-2167.
http://dx.doi.org/10.1007/s10910-012-0023-9