Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

Journal of Chemical Physics

Volumn 120, Issue 8, 2004, Pages 3586-3597

  Nangia, Shikha ^a   Jasper, Ahren W ^a   Miller III, Thomas F ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARMY ANTS ALGORITHM; TRAJECTORY SURFACE HOPPING (TSH);

ALGORITHMS; APPROXIMATION THEORY; COMPUTER SIMULATION; ERROR ANALYSIS; MONTE CARLO METHODS; OPTIMIZATION; PARAMETER ESTIMATION; POTENTIAL ENERGY; PROBABILITY; QUENCHING; SAMPLING;

QUANTUM THEORY;

EID: 1642586058     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1641019     Document Type: Article

References (73)

1. W. H. Miller, Adv. Chem. Phys. 30, 77 (1975).
2. J. C. Tully, in Dynamics of Molecular Collisions, edited by W. H. Miller (Plenum, New York, 1976), Part B, pp. 217-267.
3. D. G. Truhlar and J. T. Muckerman, in Atom-Molecule Collision Theory, edited by R. B. Bernstein (Plenum, New York, 1979), pp. 505-566.
4. E. E. Nikitin and S. Ya. Umanski, Theory of Slow Atomic Collisions (Springer, Berlin, 1984).
5. H. Nakamura, Adv. Chem. Phys. 82, 243 (1992).
6. E. A. Gislason, G. Parlant, and M. Sizun, Adv. Chem. Phys. 82, 321 (1992).
7. S. Chapman, Adv. Chem. Phys. 82, 423 (1992).
8. M. F. Herman, Annu. Rev. Phys. Chem. 45, 83 (1994).
9. H. Nakamura, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Dekker, New York, 1996), pp. 473-529.
10. E. E. Nikitin, Annu. Rev. Phys. Chem. 50, 1 (1999).
11. J. C. Tully, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by D. L. Thompson (World Scientific, Singapore, 1998), pp. 34-72.
12. M. D. Hack and D. G. Truhlar, J. Phys. Chem. A 104, 7917 (2000).
13. A. W. Jasper, B. K. Kendrick, C. A. Mead, and D. G. Truhlar, in Modern Trends in Chemical Reaction Dynamics, edited by X. Yang and K. Liu (World Scientific, Singapore, in press).
14. A. Bjerre and E. E. Nikitin, Chem. Phys. Lett. 1, 179 (1967).
15. R. K. Preston and J. C. Tully, J. Chem. Phys. 54, 4297 (1971).
16. A. Komornicki, T. F. George, and K. Morokuma, J. Chem. Phys. 65, 48 (1976).
17. P. J. Kuntz, J. Kendrick, and W. N. Whitten, Chem. Phys. 38, 147 (1979).
18. N. C. Biais and D. G. Truhlar, J. Chem. Phys. 79, 1334 (1983).
19. M. F. Herman, J. Chem. Phys. 81, 754 (1984).
20. N. C. Biais, D. G. Truhlar, and C. A. Mead, J. Chem. Phys. 89, 6204 (1988).
21. G. Parlant and E. A. Gislason, J. Chem. Phys. 91, 4416 (1989).
22. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
23. J. C. Tully, Int. J. Quantum Chem., Quantum Chem. Symp. 25, 299 (1991).
24. D. F. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
25. M. S. Topaler, M. D. Hack, T. C. Allison, Y.-P. Liu, S. L. Mielke, D. W. Schwenke, and D. G. Truhlar, J. Chem. Phys. 106, 8699 (1997).
26. U. Müller and G. Stock, J. Chem. Phys. 107, 6230 (1997).
27. M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 102, 1666 (1998).
28. M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, J. Chem. Phys. 109, 3321 (1998).
29. M. Sizun, J.-B. Song, and E. A. Gislason, J. Chem. Phys. 109, 4815 (1998).
30. J. C. Tully, Faraday Discuss. 110, 407 (1998).
31. W. Jakubetz, J. N. L. Connor, and P. J. Kuntz, Phys. Chem. Chem. Phys. 1, 1213 (1999).
32. Y. L. Volobuev, M. D. Hack, and D. G. Truhlar, J. Phys. Chem. A 103, 6225 (1999).
33. M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 103, 6309 (1999).
34. M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 104, 217 (2000).
35. D. Babikov, E. A. Gislason, M. Sizun, F. Aguillon, and V. Sidis, J. Chem. Phys. 112, 7032 (2000).
36. Y. L. Volobuev, M. D. Hack, M. S. Topaler, and D. G. Truhlar, J. Chem. Phys. 112, 9716 (2000).
37. M. Y. Niv, B. Bargheer, and R. B. Gerber, J. Chem. Phys. 113, 6660 (2000).
38. S. K. Gray, G. G. Balint-Kurti, and G. C. Schatz, J. Chem. Phys. 113, 7330 (2000).
39. V. G. Ushakov, K. Nobusada, and V. I. Osherov, Phys. Chem. Chem. Phys. 3, 63 (2001).
40. A. L. Kaledin, M. C. Heaven, and K. Morokuma, J. Chem. Phys. 114, 215 (2001).
41. M. D. Hack and D. G. Truhlar, J. Chem. Phys. 114, 2894 (2001).
42. M. D. Hack and D. G. Truhlar, J. Chem. Phys. 114, 9305 (2001).
43. M. D. Hack, A. M. Wensmann, D. G. Truhlar, M. Ben-Num, and T. J. Martinez, J. Chem. Phys. 115, 1172 (2001).
44. A. W. Jasper, M. D. Hack, and D. G. Truhlar, J. Chem. Phys. 115, 1804 (2001).
45. C. Zhu, H. Kamisaka, and H. Nakamura, J. Chem. Phys. 115, 11036 (2001).
46. A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, J. Chem. Phys. 116, 5424 (2001), 117, 10427(E) (2002).
47. J. M. C. Marques, A. I. Voronin, and A. J. C. Varandas, J. Phys. Chem. A 106, 3673 (2002).
48. N. L. Doltsinis and D. Marx, Phys. Rev. Lett. 88, 166402 (2002).
49. G. A. Jones, M. N. Paddon-Row, B. K. Carpenter, and P. Piotrowiak, J. Phys. Chem. A 106, 5011 (2002).
50. T. Takayanagi, J. Phys. Chem. A 106, 4914 (2002).
51. F. Santoro, C. Petrongolo, and G. C. Schatz, J. Phys. Chem. A 106, 8276 (2002).
52. Ph. Halvick, M. Boggio-Pasqua, L. Bonnet, A. I. Voronin, and J.-C. Rayez, Phys. Chem. Chem. Phys. 4, 2560 (2002).
53. A. W. Jasper and D. G. Truhlar, Chem. Phys. Lett. 369, 60 (2003).
54. A. Bastida, C. Cruz, J. Zúñiga, and A. Requena, J. Chem. Phys. 119, 6489 (2003).
55. J. P. Valleau, in Computer Simulations in Materials Science, edited by M. Meyer and V. Pontikis (Kluwer, Durdrecht, 1991), pp. 67-84.
56. J. B. Anderson, Adv. Chem. Phys. 91, 381 (1995).
57. S. Melchionna, Phys. Rev. E 62, 8762 (2000).
58. G. Ciccotti and M. Ferrario, J. Mol. Liq. 89, 1 (2000).
59. T. Simonson, in Computational Biochemistry and Biophysics, edited by O. M. Becker, A. D. Mackerell, Jr., B. Roux, and M. Watanabe (Dekker, New York, 2001), pp. 169-197.
60. P. G. Bolhuis, D. Chandler, C. Dellago, and P. L. Geissler, Annu. Rev. Phys. Chem. 53, 291 (2002).
61. A. F. Voter, F. Montaienti, and T. C. Germann, Annu. Rev. Mater. Res. 32, 321 (2002).
62. U. Röthlisberger, M. Spink, and J. Hutter, in Bridging Time Scales: Molecular Simulations for the Next Decade, edited by P. Nielaba, M. Mareschal, and G. Ciccotti (Springer, Berlin, 2002), pp. 414-442.
63. J. A. Rahman and J. C. Tully, Chem. Phys. 285, 277 (2002).
64. B. Efron, Ann. Stat. 7, 1 (1979).
65. B. Efron and R. Tibshirani, An Introduction to the Bootstrap (Chapman and Hall, London, 1993).
66. C. Z. Mooney and R. D. Duval, Bootstrapping: A Nonparametric Approach to Statistical Inference (Sage, Newbury Park, 1993).
67. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
68. S. Nangia, A. W. Jasper, Y. L. Volobuev, M. S. Topaler, T. C. Allison, M. D. Hack, Y.-P. Liu, S. N. Stechmann, and D. G. Truhlar, NAT-version 7.0, University of Minnesota, Minneapolis, MN, 2003.
69. R. Bulrisch and J. Stoer, Numer. Math. 8, 1 (1966).
70. Y. Sun, D. J. Kouri, D. G. Truhlar, and D. W. Schwenke, Phys. Rev. A 41, 4857 (1990).
71. D. W. Schwenke, S. L. Mielke, and D. G. Truhlar, Theor. Chim. Acta 79, 241 (1991).
72. G. J. Tawa, S. L. Mielke, D. G. Truhlar, and D. W. Schwenke, Adv. Mol. Vib. Collision Dyn. 2B, 45 (1994).
73. Y. L. Volobuev, G. J. Tawa, S. L. Mielke, D. W. Schwenke, T. C. Allison, M. D. Hack, and D. G. Truhlar, VP-version 18.8, University of Minnesota, Minneapolis, MN, 2000.