Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation
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 200...
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2011
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| 008 | 190411s2011 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-79551522685 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a IJQCB | ||
| 100 | 1 | |a Alcoba, D.R. | |
| 245 | 1 | 0 | |a Convergence and computational efficiency enhancements in the iterative solution of the G-particle-hole hypervirial equation |
| 260 | |c 2011 | ||
| 270 | 1 | 0 | |m Alcoba, D. R.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina; email: qfxaldad@lg.ehu.es |
| 506 | |2 openaire |e Política editorial | ||
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| 504 | |a Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2009) Int J Quantum Chem, 109, p. 3178 | ||
| 504 | |a Valdemoro, C., Alcoba, D.M.R., Tel, L.M., Pérez-Romero, E., (2009) Int J Quantum Chem, 109, p. 2622 | ||
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| 520 | 3 | |a 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. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina | ||
| 593 | |a Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain | ||
| 593 | |a Instituto de Matemáticas y Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain | ||
| 690 | 1 | 0 | |a CONTRACTED SCHRÖDINGER EQUATION |
| 690 | 1 | 0 | |a CORRELATION MATRIX |
| 690 | 1 | 0 | |a ELECTRONIC CORRELATION EFFECTS |
| 690 | 1 | 0 | |a G-MATRIX |
| 690 | 1 | 0 | |a HYPERVIRIAL OF THE G-PARTICLE-HOLE MATRIX |
| 690 | 1 | 0 | |a REDUCED DENSITY MATRIX |
| 690 | 1 | 0 | |a CORRELATION MATRIX |
| 690 | 1 | 0 | |a DINGER EQUATION |
| 690 | 1 | 0 | |a ELECTRONIC CORRELATION EFFECTS |
| 690 | 1 | 0 | |a G-MATRIX |
| 690 | 1 | 0 | |a HYPERVIRIAL OF THE G-PARTICLE-HOLE MATRIX |
| 690 | 1 | 0 | |a REDUCED-DENSITY MATRIX |
| 690 | 1 | 0 | |a COMPUTATIONAL EFFICIENCY |
| 690 | 1 | 0 | |a CORRELATION DETECTORS |
| 690 | 1 | 0 | |a QUANTUM THEORY |
| 690 | 1 | 0 | |a MATRIX ALGEBRA |
| 700 | 1 | |a Tel, L.M. | |
| 700 | 1 | |a Pérez-Romero, E. | |
| 700 | 1 | |a Valdemoro, C. | |
| 773 | 0 | |d 2011 |g v. 111 |h pp. 937-949 |k n. 5 |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://doi.org/10.1002/qua.22458 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00207608_v111_n5_p937_Alcoba |y Handle |
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