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Título

Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition

AutorValdemoro, Carmela ; Tel, Luis María; Pérez-Romero, Encarnación; Alcoba, Diego Ricardo
Palabras claveContracted Schrödinger equation
antiHermitian contracted Schrödinger equation
Reduced density matrix
Correlation matrix
Electronic correlation effects
Fecha de publicación10-ene-2008
EditorJohn Wiley & Sons
CitaciónInternational Journal of Quantum Chemistry 108(6): 1090-1096 (2008)
ResumenThrough the use of an important property of a fourth-order correlation matrix previously reported (Valdemoro, C.; Tel, L. M.; Alcoba, D. R.; Perez-Romero, E.; Casquero, F. J. Int J Quantum Chem 2002, 90, 1555; Alcoba, D. R.; Valdemoro, C. Phys Rev A 2001, 64, 062105) four new equivalent forms of the second-order contracted Schrödinger equation (2-CSE) are obtained. The role played by the energy terms involving these correlation matrices is crucial in the solution of these equations. The relations linking the Hermitian (Yasuda, K. Phys Rev A 1999, 59, 4133) and antiHermitian parts (Mazziotti, D. A. Phys Rev Lett 2006, 97, 142002) of the 2-CSE with these correlation energy terms are analyzed in detail. A discussion of the second-order hypervirial condition is also given here.
Descripción7 pages.-- Printed version published May 2008.
Versión del editorhttp://dx.doi.org/10.1002/qua.21576
URIhttp://hdl.handle.net/10261/14552
DOI10.1002/qua.21576
ISSN0020-7608
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