The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial

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The equation obtained by mapping the matrix representation of the Schrödinger equation with the 2nd-order correlation transition matrix elements into the 2-body space is the so called correlation contracted Schrödinger equation (CCSE) (Alcoba, Phys Rev A 2002, 65, 032519). As shown by Alcoba (Phys R...

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Autor principal: Alcoba, D.R
Otros Autores: Valdemoro, C., Tel, L.M, Pérez-Romero, E.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2009
Acceso en línea:Registro en Scopus
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100 1 |a Alcoba, D.R. 
245 1 4 |a The correlation contracted schrodinger equation: An accurate solution of the G-particle-hole hypervirial 
260 |c 2009 
270 1 0 |m Alcoba, D. R.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires 1428, Argentina; email: qfxaldad@lg.ehu.es 
506 |2 openaire  |e Política editorial 
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520 3 |a The equation obtained by mapping the matrix representation of the Schrödinger equation with the 2nd-order correlation transition matrix elements into the 2-body space is the so called correlation contracted Schrödinger equation (CCSE) (Alcoba, Phys Rev A 2002, 65, 032519). As shown by Alcoba (Phys Rev A 2002, 65, 032519) the solution of the CCSE coincides with that of the Schrödinger equation. Here the attention is focused in the vanishing hypervirial of the correlation operator (GHV), which can be identified with the anti-Hermitian part of the CCSE. A comparative analysis of the GHV and the anti-Hermitian part of the contracted Schrödinger equation (ACSE) indicates that the former is a stronger stationarity condition than the latter. By applying a Heisenberg-like unitary transformation to the G-particle-hole operator (Valdemoro et al., Phys Rev A 2000, 61, 032507), a good approximation of the expectation value of this operator as well as of the GHV is obtained. The method is illustrated for the case of the Beryllium isoelectronic series as well as for the Li2 and BeH2 molecules. The correlation energies obtained are within 98.80-100.09% of the full-configuration interaction ones. The convergence of these calculations was faster when using the GHV than with the ACSE. © 2009 Wiley Periodicals, Inc.  |l eng 
593 |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires 1428, Argentina 
593 |a Instituto de Matemáticas y Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, Madrid 28006, Spain 
593 |a Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, Salamanca 37008, Spain 
690 1 0 |a ANTI-HERMITIAN CONTRACTED SCHRÖDINGER EQUATION 
690 1 0 |a CONTRACTED SCHRODINGER EQUATION 
690 1 0 |a CORRELATION MATRIX 
690 1 0 |a ELECTRONIC CORRELATION EFFECTS 
690 1 0 |a G-MATRIX 
690 1 0 |a REDUCED DENSITY MATRIX 
690 1 0 |a CONTRACTED SCHRODINGER EQUATION 
690 1 0 |a CORRELATION MATRIX 
690 1 0 |a ELECTRONIC CORRELATION EFFECTS 
690 1 0 |a G-MATRIX 
690 1 0 |a REDUCED DENSITY MATRIX 
690 1 0 |a BERYLLIUM 
690 1 0 |a CORRELATION DETECTORS 
690 1 0 |a CORRELATION METHODS 
690 1 0 |a SCHRODINGER EQUATION 
690 1 0 |a MATHEMATICAL OPERATORS 
700 1 |a Valdemoro, C. 
700 1 |a Tel, L.M. 
700 1 |a Pérez-Romero, E. 
773 0 |d 2009  |g v. 109  |h pp. 3178-3190  |k n. 14  |p Int J Quantum Chem  |x 00207608  |w (AR-BaUEN)CENRE-16  |t International Journal of Quantum Chemistry 
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856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00207608_v109_n14_p3178_Alcoba  |y Handle 
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