Navegar

Colección

Datos Estadísticas

Artículo

Estamos trabajando para incorporar este artículo al repositorio
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV. © 2011 Springer Science+Business Media, LLC.

Registro:

Documento: Artículo
Título:Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations
Autor:Valdemoro, C.; Alcoba, D.R.; Oña, O.B.; Tel, L.M.; Pérez-Romero, E.
Filiación:Instituto de Matemáticas y Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain
Palabras clave:Correlation matrix; Electronic correlation effects; G-particle-hole matrix; Hermitian operator method; Hypervirial of the G-particle-hole matrix
Año:2012
Volumen:50
Número:3
Página de inicio:492
Página de fin:509
DOI: http://dx.doi.org/10.1007/s10910-011-9810-y
Título revista:Journal of Mathematical Chemistry
Título revista abreviado:J. Math. Chem.
ISSN:02599791
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v50_n3_p492_Valdemoro

Referencias:

  • Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , New York: Academic Press
  • Coleman, A.J., Yukalov, V.I., (2000) Reduced Density Matrices: Coulson's Challenge, , New York: Springer
  • (1968) Reduced Density Matrices with Applications to Physical and Chemical Systems, , Queen's Papers on Pure and Applied Mathematics-No. 11, ed. by A.J. Coleman, R.M. Erdahl (Queen's University, Kingston, Ontario, 1968)
  • (1974) Reduced Density Matrices with Applications to Physical and Chemical Systems II, (40). , Queen's Papers on Pure and Applied Mathematics, ed. by R. M. Erdahl (Queen's University, Kingston, Ontario
  • (1985) Proceedings of the A. J. Coleman Symposium, , Density Matrices and Density Functionals, Kingston, Ontario ed. by R. M. Erdahl, V. Smith (Reidel, Dordrecht, 1987)
  • (2000) Many-electron Densities and Reduced Density Matrices, , ed. by J. Cioslowski (Kluwer, Dordrecht, The Netherlands)
  • (2007) Reduced-Density-matrix Mechanics with Applications to Many-electron Atoms and Molecules, 134. , ed. by D. A. Mazziotti, Adv. Chem. Phys (Wiley, New York) and references therein
  • Husimi, K., (1940) Proc. Soc. Jpn., 22, p. 264
  • Löwdin, P.O., (1955) Phys. Rev., 97, p. 1474
  • Mayer, J.E., (1955) Phys. Rev., 100, p. 1579
  • McWeeny, R., (1956) Proc. R. Soc. A, 235, p. 496
  • Ayres, R.U., (1958) Phys. Rev., 111, p. 1453
  • Coulson, C.A., (1960) Rev. Mod. Phys., 32, p. 175
  • Coleman, A.J., (1963) Rev. Mod. Phys., 35, p. 668
  • Garrod, C., Percus, J.K., (1964) J. Math. Phys., 5, p. 1756
  • Nakatsuji, H., (1976) Phys. Rev. A, 14, p. 41
  • Cohen, L., Frishberg, C., (1976) Phys. Rev. A, 13, p. 927
  • Harriman, J.E., (1979) Phys. Rev. A, 19, p. 1893
  • Valdemoro, C., (1983) Anales De Física A, 79, p. 98
  • Valdemoro, C., (1983) Anales De Física A, 79, p. 106
  • Valdemoro, C., (1985) Phys. Rev. A, 31, p. 2114
  • Valdemoro, C., (1985) Phys. Rev. A, 31, p. 2123
  • Karwowski, J., Duch, W., Valdemoro, C., (1986) Phys. Rev. A, 33, p. 2254
  • Planelles, J., Valdemoro, C., Karwowski, J., (1990) Phys. Rev. A, 41, p. 2391
  • Valdemoro, C., Torre, A., Lain, L., (1993) Structure, Interaction and Reactivity, , ed. by S. Fraga (Elsevier, Amsterdam)
  • Valdemoro, C., Density Matrices and Density Functionals (1985) Proceedings of the A. J. Coleman Symposium, , Kingston, Ontario, ed. by R. M. Erdahl, V. Smith, (Reidel, Dordrecht, 1987)
  • Valdemoro, C., (1992) Phys. Rev. A, 45, p. 4462
  • Colmenero, F., Pérez del Valle, C., Valdemoro, C., (1993) Phys. Rev. A, 47, p. 971
  • Colmenero, F., Valdemoro, C., (1993) Phys. Rev. A, 47, p. 979
  • Colmenero, F., Valdemoro, C., (1994) Int. J. Quantum Chem., 51, p. 369
  • Nakatsuji, H., Yasuda, K., (1996) Phys. Rev. Lett., 76, p. 1039
  • Yasuda, K., Nakatsuji, H., (1997) Phys. Rev. A, 56, p. 2648
  • Ehara, M., Nakata, M., Kou, H., Yasuda, K., Nakatsuji, H., (1999) Chem. Phys. Lett., 305, p. 483
  • Nakata, M., Ehara, M., Yasuda, K., Nakatsuji, H., (2000) J. Chem. Phys., 112, p. 8772
  • Mazziotti, D.A., (1998) Phys. Rev. A, 57, p. 4219
  • Mazziotti, D.A., (1998) Chem. Phys. Lett., 289, p. 419
  • Mazziotti, D.A., (1999) Phys. Rev. A, 60, p. 3618
  • Mazziotti, D.A., Erdahl, R.M., (2001) Phys. Rev. A, 63, p. 042113
  • Mazziotti, D.A., (2002) Phys. Rev. E, 65, p. 026704
  • Mazziotti, D.A., (2002) J. Chem. Phys., 116, p. 1239
  • Mazziotti, D.A., (2007) Reduced-Density-matrix Mechanics with Applications to Many-electron Atoms and Molecules, 134. , ed. by D. A. Mazziotti, Adv. Chem. Phys. (Wiley, New York
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., (1997) Adv. Quantum Chem., 28, p. 33
  • Pérez-Romero, E., Tel, L.M., Valdemoro, C., (1997) Int. J. Quantum Chem., 61, p. 55
  • Valdemoro, C., Lara-Castells, M.P., Pérez-Romero, E., Tel, L.M., (1999) Adv. Quantum Chem., 31, p. 37
  • Valdemoro, C., (1999) Topics in Current Chemistry, , ed. by P. R. Surjan (Springer, Berlin
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2000) Quantum Systems in Chemistry and Physics 1, , ed. by A. Hernandez-Laguna, J. Maruani, R. McWeeny, S. Wilson, (Kluwer, Dordrecht)
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2000) Many-electron Densities and Reduced Density Matrices, , ed. by J. Cioslowski (Kluwer, Dordrecht
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2000) Phys. Rev. A, 61, p. 032507
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., Pérez-Romero, E., (2001) Int. J. Quantum Chem., 85, p. 214
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., Torre, A., (2001) J. Mol. Struct. (Theochem), 537, p. 1
  • Alcoba, D.R., Valdemoro, C., (2001) Phys. Rev. A, 64, p. 062105
  • Tel, L.M., Pérez-Romero, E., Valdemoro, C., Casquero, F.J., (2001) Int. J. Quantum Chem., 82, p. 131
  • Valdemoro, C., Tel, L.M., Alcoba, D.R., Pérez-Romero, E., Casquero, F.J., (2002) Int. J. Quantum. Chem., 90, p. 1555
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., (2003) Int. J. Quantum Chem., 93, p. 212
  • Alcoba, D.R., (2002) Phys. Rev. A, 65, p. 032519
  • Tel, L.M., Pérez-Romero, E., Valdemoro, C., Casquero, F.J., (2003) Phys. Rev. A, 67, p. 052504
  • Alcoba, D.R., (2004) Int. J. Quantum Chem., 97, p. 776
  • Alcoba, D.R., Valdemoro, C., (2005) Int. J. Quantum Chem., 102, p. 629
  • Alcoba, D.R., Valdemoro, C., (2006) Int. J. Quantum Chem., 106, p. 2999
  • Alcoba, D.R., Casquero, F.J., Tel, L.M., Pérez-Romero, E., Valdemoro, C., (2005) Int. J. Quantum Chem., 102, p. 620
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., Alcoba, D.R., (2006) 26 Int. Col. Group Theor. Meth. Phys, p. 522
  • Valdemoro, C., (2007) Reduced-Density-matrix Mechanics with Applications to Many-electron Atoms and Molecules, 134. , ed. by D. A. Mazziotti, Adv. Chem. Phys (Wiley, New York)
  • Alcoba, D.R., Reduced-Density-matrix Mechanics with Applications to Many-electron Atoms and Molecules, 134. , ed. by D. A. Mazziotti, Adv. Chem. Phys. (Wiley, New York, 2007)
  • Valdemoro, C., Tel, L.M., Alcoba, D.R., Pérez-Romero, E., (2007) Theor. Chem. Acc., 118, p. 503
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., Alcoba, D.R., (2008) Int. J. Quantum Chem., 108, p. 1090
  • Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2008) Phys. Rev. A, 77, p. 042508
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., Pérez-Romero, E., (2008) Prog. Theor. Chem. Phys., 18, p. 175
  • Alcoba, D.R., Valdemoro, C., (2009) Phys. Rev. A, 79, p. 016102
  • Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., (2009) Int. J. Quantum Chem., 109, p. 3178
  • Valdemoro, C., Tel, L.M., Pérez-Romero, E., Alcoba, D.R., (2006) The International Conference on Mathematical Methods for Ab Initio Quantum Chemistry, , (Labaoratoire J. A. Dieudonné, Parc Valrose, University of Nice, Fédération de recherches DÖBLIN (FR2800)
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., Pérez-Romero, E., (2009) Int. J. Quantum Chem., 109, p. 2622
  • Alcoba, D.R., Tel, L.M., Pérez-Romero, E., Valdemoro, C., (2011) Int. J. Quantum Chem., 111, p. 937
  • Valdemoro, C., Alcoba, D.R., Tel, L.M., Pérez-Romero, E., (2011) Int. J. Quantum Chem., 111, p. 245
  • Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., Oña, O.B., (2011) J. Phys. Chem. A, 115, p. 2599
  • Kutzelnigg, W., Reitz, H., Durmaz, S., Koch, S., (1986) Proc. Indian Acad. Sci., 96, p. 177
  • Surjan, P.R., (2000) Chem. Phys. Lett., 325, p. 120
  • Bouten, M., van Leuven, P., Mihailovich, M.V., Rosina, M., (1973) Nucl. Phys. A, 202, p. 127
  • Bouten, M., van Leuven, P., Mihailovich, M.V., Rosina, M., (1974) Nucl. Phys. A, 221, p. 173
  • Rosina, M., (1978) Int. J. Quantum Chem., 13, p. 737
  • Mazziotti, D.A., (2003) Phys. Rev. A, 68, p. 052501
  • Greenman, L., Mazziotti, D.A., (2008) J. Chem. Phys., 128, p. 114109
  • Surjan, P.R., (1989) Second Quantized Approach to Quantum Chemistry: An Elementary Introduction, , Berlin: Springer
  • Coleman, A.J., (1972) J. Math. Phys., 13, p. 214
  • Erdahl, R.M., (1978) Int. J. Quantum Chem., 13, p. 697
  • Garrod, C., Rosina, M., (1975) J. Math. Phys., 10, p. 1855
  • Mihailovich, M.V., Rosina, M., (1975) Nucl. Phys., 237, p. 221
  • Shun-Jin, W., Cassing, W., (1985) Ann. Phys., 159, p. 328
  • Kutelnigg, W., Mukherjee, D., (1999) J. Chem. Phys., 110, p. 2800
  • Levy, B., Berthier, G., (1968) Int. J. Quantum Chem., 2, p. 307
  • Kutzelnigg, W., (1979) Chem. Phys. Lett., 64, p. 383
  • Reitz, H., Kutzelnigg, W., (1979) Chem. Phys. Lett., 66, p. 111
  • Kutzelnigg, W., (1980) Int. J. Quantum Chem., 18, p. 3
  • Mazziotti, D.A., (2006) Phys. Rev. Lett., 97, p. 143002
  • Mazziotti, D.A., (2007) Phys. Rev. A, 75, p. 022505
  • Mazziotti, D.A., (2007) J. Chem. Phys., 126, p. 184101
  • Mazziotti, D.A., (2007) Phys. Rev. A, 76, p. 052502
  • Mazziotti, D.A., (2008) J. Phys. Chem. A, 112, p. 13684
  • Foley IV, J.J., Rothman, A.E., Mazziotti, D.A., (2009) J. Chem. Phys., 130, p. 184112
  • Rothman, A.E., Foley IV, J.J., Mazziotti, D.A., (2009) Phys. Rev. A, 80, p. 052508
  • Snyder, J.W., Rothman, A.E., Foley IV, J.J., Mazziotti, D.A., (2010) J. Chem. Phys., 132, p. 154109
  • Fehlberg, E., (1968), NASA Technical Report R287; Fehlberg, E., (1969), NASA Technical Report R315; Crawford, T.D., Sherrill, C.D., Valeev, E.F., Fermann, J.T., King, R.A., Leininger, M.L., Brown, S.T., Allen, W.D., (2007) J. Comput. Chem., 28, p. 1610
  • (2006) NIST Computational Chemistry Comparison and Benchmark Database, , http://srdata.nist.gov/cccbdb, ed. by R. D. Johnson III. NIST Standard Reference Database No. 101; National Institute of Standard and Technology

Citas:

---------- APA ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M. & Pérez-Romero, E. (2012) . Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations. Journal of Mathematical Chemistry, 50(3), 492-509.
http://dx.doi.org/10.1007/s10910-011-9810-y
---------- CHICAGO ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E. "Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations" . Journal of Mathematical Chemistry 50, no. 3 (2012) : 492-509.
http://dx.doi.org/10.1007/s10910-011-9810-y
---------- MLA ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E. "Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations" . Journal of Mathematical Chemistry, vol. 50, no. 3, 2012, pp. 492-509.
http://dx.doi.org/10.1007/s10910-011-9810-y
---------- VANCOUVER ----------
Valdemoro, C., Alcoba, D.R., Oña, O.B., Tel, L.M., Pérez-Romero, E. Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations. J. Math. Chem. 2012;50(3):492-509.
http://dx.doi.org/10.1007/s10910-011-9810-y