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Abstract:

The G-particle-hole hypervirial (GHV) equation has been recently reported (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics Vancouver: Canada, 2008. Alcoba et al., Int J Quantum Chem 2009, 109, 3178; Valdemoro et al., Int J Quantum Chem 2009, 109, 2622). This equation is the newest member of the family of equations which can be obtained by applying a matrix-contracting mapping (Valdemoro, An R Soc Esp Fís 1983, 79, 106; Valdemoro, Phys Rev A 1985, 31, 2114; Valdemoro, in Density Matrices and Density Functionals, Reidel: Dordrecht, 1987; p 275.) to the matrix representation in the N-electron space of the Schrödinger, Liouville and hypervirial equations. The procedure that we have applied in order to solve the GHV equation exploits the stationary property of the hypervirials (Hirschfelder, J Chem Phys 1960, 33, 1462; Hirschfelder and Epstein, Phys Rev 1961, 123, 1495) and follows the general lines of Mazziotti's variational approach for solving the anti-Hermitian contracted Schrödinger equation (ACSE) (Mazziotti, Phys Rev Lett 2006, 97, 143002; Mazziotti, Phys Rev A 2007, 75, 022505; Mazziotti, J Chem Phys 2007, 126, 184101). In this article, we report how the method's convergence has been significantly enhanced and how its computational scaling has been considerably reduced (in both floating-point operations and storage). The results for a variety of atomic and molecular calculations confirming these methodological improvements are reported here. Copyright © 2010 Wiley Periodicals, Inc.

Registro:

Documento: Artículo
Título:Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
Autor:Alcoba, D.R.; Tel, L.M.; Pérez-Romero, E.; Valdemoro, C.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain
Instituto de Matemáticas y Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Palabras clave:contracted Schrödinger equation; correlation matrix; electronic correlation effects; G-matrix; hypervirial of the G-particle-hole matrix; reduced density matrix; correlation matrix; Dinger equation; electronic correlation effects; G-matrix; hypervirial of the G-particle-hole matrix; Reduced-density matrix; Computational efficiency; Correlation detectors; Quantum theory; Matrix algebra
Año:2011
Volumen:111
Número:5
Página de inicio:937
Página de fin:949
DOI: http://dx.doi.org/10.1002/qua.22458
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v111_n5_p937_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Tel, L.M., Pérez-Romero, E. & Valdemoro, C. (2011) . Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation. International Journal of Quantum Chemistry, 111(5), 937-949.
http://dx.doi.org/10.1002/qua.22458
---------- CHICAGO ----------
Alcoba, D.R., Tel, L.M., Pérez-Romero, E., Valdemoro, C. "Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation" . International Journal of Quantum Chemistry 111, no. 5 (2011) : 937-949.
http://dx.doi.org/10.1002/qua.22458
---------- MLA ----------
Alcoba, D.R., Tel, L.M., Pérez-Romero, E., Valdemoro, C. "Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation" . International Journal of Quantum Chemistry, vol. 111, no. 5, 2011, pp. 937-949.
http://dx.doi.org/10.1002/qua.22458
---------- VANCOUVER ----------
Alcoba, D.R., Tel, L.M., Pérez-Romero, E., Valdemoro, C. Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation. Int J Quantum Chem. 2011;111(5):937-949.
http://dx.doi.org/10.1002/qua.22458