EXPLICITLY CORRELATED WAVE FUNCTIONS IN QUANTUM MONTE CARLO*
Bressanini Dario, Morosi Gabriele, Tarasco Silvia
Dipartimento di Scienze Chitniche, Fisiche e Matematiche, Universita’ dell ‘Insubria,
via Lucini 3, 22100 Como, Italy
e-mails: Dario.Bressanini@iminsubria.it Gabriele.Morosi@uninsubria.it Silvia.Tarasco@uninsubria.it
Received:
Rec. 23 January 2004
DOI: 10.12921/cmst.2003.09.01.11-22
OAI: oai:lib.psnc.pl:543
Abstract:
The use of explicitly correlated wave functions in conjunction with Variational and Diffusion Monte Carlo techniques is reviewed. The functional forms investigated are explicitly correlated exponentials, exponentials of Pade’s approximants, Jastrow functions and the product of determinants and a correlation factor. Results for four and six electron systems, namely the anions Li— and B—, are presented.
References:
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[2] E. A. Hylleraas, Z. Phys. 54, 347 (1929).
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(1978).
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[17] D. Bressanini, M. Mella, and G. Morosi, Chem. Phys. Lett 272, 370 (1997).
[18] L. Bertini, D. Bressanini, M. Mella, and G. Morosi, Int. J. Quantum Chem. 74, 23 (1999).
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(2001).
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(1982).
[24] J. B. Anderson, J. Chem. Phys. 63, 1499 (1975).
[25] W. A. Lester, Jr. and B. L. Hammond, in Ann. Rev. Phys. Chem. (Annual Reviews, Palo Alto,
1990), Vol. 41, p. 283.
[26] D. Bressanini, G. Morosi, and M. Mella. .1. Chem. Phys. 116. 5345 (2002).
[27] E. Clementi and C. Roetti, At. Data and Nucl. Data Tables 14, 177 (1974).
[28] J. Komasa, Phys. Rev. A 65, 012506 (2002).
[29] S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A
47, 3649(1993).
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[31] J. W. Moskowitz and K. E. Schmidt, J. Chem. Phys. 97, 3382 (1992).
The use of explicitly correlated wave functions in conjunction with Variational and Diffusion Monte Carlo techniques is reviewed. The functional forms investigated are explicitly correlated exponentials, exponentials of Pade’s approximants, Jastrow functions and the product of determinants and a correlation factor. Results for four and six electron systems, namely the anions Li— and B—, are presented.
[1] T. Kato, Commun. Pure Appl. Math. 10, 151 (1957).
[2] E. A. Hylleraas, Z. Phys. 54, 347 (1929).
[3] C. L. Pekeris, Phys. Rev. 112, 1649 (1958).
[4] H. M. James and A. S. Coolidge, J. Chem. Phys. 1, 825 (1933).
[5] W. Kolos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
[6] W. Kolos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
[7] W. Kolos and L. Wolniewicz, J. Chem. Phys. 49, 404 (1968).
[8] S. F. Boys, Proc. R. Soc. A 258, 402 (1960).
[9] K. Singer, Proc. R. Soc. A 258, 412 (1960).
[10] J. Rychlewski, W. Cencek, and J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
[11] J. Rychlewski, Int. J. Quantum Chem. 49, 477 (1994).
[12] J. Rychlewski, in Adv. Quantum Chem. (Academic, New York, 1999), Vol. 31, p. 173.
[13] Y. Suzuki and K. Varga, Stochastic Variational Approach to Quantum-Mechanical Few-Body
Problems. (Springer-Verlag, Berlin, 1998).
[14] B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte Carlo methods in ab initio quantum chemistry, 1st ed. (World Scientific, Singapore, 1994).
[15] R. L. Coldwell and R. E. Lowther, Int. J. Quantum Chem., Quantum Chem. Symp. 12, 329
(1978).
[16] D. Bressanini, M. Mella, and G. Morosi, Chem. Phys. Lett. 240, 566 (1995).
[17] D. Bressanini, M. Mella, and G. Morosi, Chem. Phys. Lett 272, 370 (1997).
[18] L. Bertini, D. Bressanini, M. Mella, and G. Morosi, Int. J. Quantum Chem. 74, 23 (1999).
[19] L. Bertini, M. Mella, D. Bressanini, and G. Morosi, J. Phys. B At, Mol. Opt. Phys. 34, 257
(2001).
[20] S. H. Patil, K. T. Tang, and J. P. Toennies, J. Chem. Phys. 111, 7278 (1999).
[21] R. Jastrow, Phys. Rev. 98, 1479 (1955).
[22] N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. M. Teller, and E. Teller, J. Chem. Phys. 21, 1087(1953).
[23] P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593
(1982).
[24] J. B. Anderson, J. Chem. Phys. 63, 1499 (1975).
[25] W. A. Lester, Jr. and B. L. Hammond, in Ann. Rev. Phys. Chem. (Annual Reviews, Palo Alto,
1990), Vol. 41, p. 283.
[26] D. Bressanini, G. Morosi, and M. Mella. .1. Chem. Phys. 116. 5345 (2002).
[27] E. Clementi and C. Roetti, At. Data and Nucl. Data Tables 14, 177 (1974).
[28] J. Komasa, Phys. Rev. A 65, 012506 (2002).
[29] S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Fischer, Phys. Rev. A
47, 3649(1993).
[30] M. Scheer, R. C. Bilodeau, and H. K. Haugen, Phys. Rev. Lett. 80, 2562 (1998).
[31] J. W. Moskowitz and K. E. Schmidt, J. Chem. Phys. 97, 3382 (1992).
