Four new forms of the contracted Schrödinger equation and their connection with the second-order hypervirial condition
Through 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...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2007 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/62506 |
| Acceso en línea: | http://hdl.handle.net/11336/62506 |
| Access Level: | acceso abierto |
| Palabra clave: | Antihermitian Contracted SchrÖDinger Equation Contracted SchrÖDinger Equation Correlation Matrix Electronic Correlation Effects Reduced Density Matrix https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | Through 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. © 2008 Wiley Periodicals, Inc. |
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