Symmetry-adapted formulation of the G-particle-hole hypervirial equation method

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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: Massaccesi, Gustavo E., Alcoba, Diego Ricardo, Oña, Ofelia Beatriz
Formato: Articulo
Lenguaje:Inglés
Publicado: 2012
Materias:
Química
Matemática
Correlation matrix
G-particle-hole matrix
Electronic correlation effects
Hypervirial of the G-particle-hole operator
Point group symmetry
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/135632
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-135632
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Matemática
Correlation matrix
G-particle-hole matrix
Electronic correlation effects
Hypervirial of the G-particle-hole operator
Point group symmetry
spellingShingle Química
Matemática
Correlation matrix
G-particle-hole matrix
Electronic correlation effects
Hypervirial of the G-particle-hole operator
Point group symmetry
Massaccesi, Gustavo E.
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
topic_facet Química
Matemática
Correlation matrix
G-particle-hole matrix
Electronic correlation effects
Hypervirial of the G-particle-hole operator
Point group symmetry
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.
format Articulo
Articulo
author Massaccesi, Gustavo E.
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
author_facet Massaccesi, Gustavo E.
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
author_sort Massaccesi, Gustavo E.
title Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_short Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_full Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_fullStr Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_full_unstemmed Symmetry-adapted formulation of the G-particle-hole hypervirial equation method
title_sort symmetry-adapted formulation of the g-particle-hole hypervirial equation method
publishDate 2012
url http://sedici.unlp.edu.ar/handle/10915/135632
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AT alcobadiegoricardo symmetryadaptedformulationofthegparticleholehypervirialequationmethod
AT onaofeliabeatriz symmetryadaptedformulationofthegparticleholehypervirialequationmethod
bdutipo_str Repositorios
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