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Van Raemdonck, M.; Alcoba, D.R.; Poelmans, W.; De Baerdemacker, S.; Torre, A.; Lain, L.; Massaccesi, G.E.; Van Neck, D.; Bultinck, P. "Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions" (2015) Journal of Chemical Physics. 143(10)
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Abstract:

A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation. © 2015 AIP Publishing LLC.

Registro:

Documento: Artículo
Título:Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions
Autor:Van Raemdonck, M.; Alcoba, D.R.; Poelmans, W.; De Baerdemacker, S.; Torre, A.; Lain, L.; Massaccesi, G.E.; Van Neck, D.; Bultinck, P.
Filiación:Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), Gent, 9000, Belgium
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Center for Molecular Modeling, Ghent University, Technologiepark 903, Zwijnaarde, 9052, Belgium
Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Bilbao, E-48080, Spain
Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Palabras clave:Algorithms; Optimization; Quantum chemistry; Simulated annealing; Computationally efficient; Configuration interactions; Dynamic correlation; Energy-based algorithms; Full configuration interaction; Scaling method; Simulated annealing method; Single particle; Wave functions
Año:2015
Volumen:143
Número:10
DOI: http://dx.doi.org/10.1063/1.4930260
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v143_n10_p_VanRaemdonck

Referencias:

  • Szabo, A., Ostlund, N.S., (1982) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, , (Macmillan, New York)
  • Helgaker, T., Jørgensen, P., Olsen, J., (2000) Molecular Electronic-Structure Theory, , (Wiley, Chichester)
  • Ring, P., Schuck, P., (1980) The Nuclear Many-Body Problem, , (Springer-Verlag)
  • Bytautas, L., Henderson, T.M., Jiménez-Hoyos, C.A., Ellis, J.K., Scuseria, G.E., (2011) J. Chem. Phys., 135
  • Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., (2014) J. Chem. Phys., 140
  • Surjan, P.R., Correlation and localization (1999) Top. Curr. Chem., 203, p. 63
  • Limacher, P.A., Ayers, P.W., Johnson, P.A., De Baerdemacker, S., Van Neck, D., Bultinck, P., (2013) J. Chem. Theory Comput., 9, p. 1394
  • Stein, T., Henderson, T.M., Scuseria, G.E., (2014) J. Chem. Phys., 140
  • Johnson, P.A., Ayers, P.W., Limacher, P.A., De Baerdemacker, S., Van Neck, D., Bultinck, P., (2013) Comput. Theor. Chem., 1003, p. 101
  • Poelmans, W., Van Raemdonck, M., Verstichel, B., De Baerdemacker, S., Torre, A., Lain, L., Massaccesi, G.E., Van Neck, D., Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function J. Chem. Theory Comput., , (to be published)
  • Kirkpatrick, S., Gelatt, C.D., Vecchi, M.P., (1983) Science, 220, p. 671
  • Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., (2013) J. Chem. Phys., 139
  • Turney, J.M., Simmonett, A.C., Parrish, R.M., Hohenstein, E.G., Evangelista, F., Fermann, J.T., Mintz, B.J., Crawford, T.D., (2012) WIREs: Comput. Mol. Sci., 2, p. 556
  • Wouters, S., Poelmans, W., Ayers, P.W., Van Neck, D., (2014) Comput. Phys. Commun., 185, p. 1501
  • Wouters, S., Poelmans, W., De Baerdemacker, S., Ayers, P.W., Van Neck, D., (2015) Comput. Phys. Commun., 191, p. 235
  • Lehoucq, R.B., Sorensen, D.C., Yang, C., (1997) ARPACK Users Guide: Solution of Large Scale Eigenvalue Problems by Implicitly Restarted Arnoldi Methods
  • Limacher, P.A., Taewon, D.K., Ayers, P.W., Johnson, P.A., De Baerdemacker, S., Van Neck, D., Bultinck, P., (2014) Mol. Phys., 112, p. 853
  • Andrade, M.D., Mundim, K.C., Malbouisson, A.C., (2005) Int. J. Quantum Chem., 103, p. 493
  • Raffenetti, R.C., Ruedenberg, K., Janssen, C.L., Schaefer, H.F., (1993) Theor. Chim. Acta, 86, p. 149
  • Siegbahn, P.E.M., Almlöf, J., Heiberg, A., Roos, B.O., (1981) J. Chem. Phys., 74, p. 2384
  • Werner, H.J., Knowles, P.J., (1985) J. Chem. Phys., 82, p. 5053
  • Roos, B.O., (1980) Int. J. Quantum Chem., 18 (S14), p. 175
  • Subotnik, J.E., Shao, Y., Liang, W.Z., Head-Gordon, M., (2004) J. Chem. Phys., 121, p. 9220
  • Edmiston, C., Ruedenberg, K., (1963) Rev. Mod. Phys., 35, p. 457
  • Golub, G.H., Van Loan, C.F., (1996) Matrix Computations, , 3rd ed. (The Johns Hopkins University Press)
  • Kobayashi, M., Szabados, A., Nakai, H., Surján, P.R., (2010) J. Chem. Theory Comput., 6, p. 2024
  • Limacher, P.A., Ayers, P.W., Johnson, P.A., De Baerdemacker, S., Van Neck, D., Bultinck, P., (2014) Phys. Chem. Chem. Phys., 16, p. 5061
  • Alcoba, D.R., Torre, A., Lain, L., Oña, O.B., Capuzzi, P., Van Raemdonck, M., Bultinck, P., Van Neck, D., (2014) J. Chem. Phys., 141
  • Kobe, D.H., (1971) Phys. Rev. C, 3, p. 417
  • Brenig, W., (1957) Nucl. Phys., 13, p. 363
  • Purvis, G.D., Bartlett, R.J., (1982) J. Chem. Phys., 76, p. 1910
  • Raghavachari, K., Trucks, G.W., Pople, J.A., Head-Gordon, M., (1989) Chem. Phys. Lett., 157, p. 479

Citas:

---------- APA ----------
Van Raemdonck, M., Alcoba, D.R., Poelmans, W., De Baerdemacker, S., Torre, A., Lain, L., Massaccesi, G.E.,..., Bultinck, P. (2015) . Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions. Journal of Chemical Physics, 143(10).
http://dx.doi.org/10.1063/1.4930260
---------- CHICAGO ----------
Van Raemdonck, M., Alcoba, D.R., Poelmans, W., De Baerdemacker, S., Torre, A., Lain, L., et al. "Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions" . Journal of Chemical Physics 143, no. 10 (2015).
http://dx.doi.org/10.1063/1.4930260
---------- MLA ----------
Van Raemdonck, M., Alcoba, D.R., Poelmans, W., De Baerdemacker, S., Torre, A., Lain, L., et al. "Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions" . Journal of Chemical Physics, vol. 143, no. 10, 2015.
http://dx.doi.org/10.1063/1.4930260
---------- VANCOUVER ----------
Van Raemdonck, M., Alcoba, D.R., Poelmans, W., De Baerdemacker, S., Torre, A., Lain, L., et al. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions. J Chem Phys. 2015;143(10).
http://dx.doi.org/10.1063/1.4930260