Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence

Journal of Chemical Physics

Volumn 123, Issue 23, 2005, Pages

  Bedard Hearn, Michael J ^a   Larsen, Ross E ^a   Schwartz, Benjamin J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NONADIABATIC COUPLING; QUANTUM SUPERPOSITION STATE; STOCHASTIC DEOCOHERENCE (SD);

ALGORITHMS; DEGREES OF FREEDOM (MECHANICS); RANDOM PROCESSES;

MOLECULAR DYNAMICS;

EID: 29244452328     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2131056     Document Type: Article

References (42)

1. Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, G. Ciccotti, and, D. F. Coker, (World Scientific, Singapore, 1998).
2. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
3. (a) F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(91)90272-M 63, 494 (1991); (b) F. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
4. (a) F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(91)90272-M 63, 494 (1991); (b) F. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994).
5. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997).
6. K. F. Wong and P. J. Rossky, J. Phys. Chem. A 105, 2547 (2001).
7. (a) T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 0022-3654 10.1021/jp953105a 100, 7884 (1996); (b) M. Ben-Nun and T. J. Martinez, J. Chem. Phys. 112, 6113 (2000).
8. (a) T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 0022-3654 10.1021/jp953105a 100, 7884 (1996); (b) M. Ben-Nun and T. J. Martinez, J. Chem. Phys. 112, 6113 (2000).
9. (a) M. D. Hack and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1368388 114, 9305 (2001); (b) C. Y. Zhu, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1648306 120, 5543 (2004); (c) C. Y. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 121, 7658 (2004).
10. (a) M. D. Hack and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1368388 114, 9305 (2001); (b) C. Y. Zhu, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1648306 120, 5543 (2004); (c) C. Y. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 121, 7658 (2004).
11. (a) M. D. Hack and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1368388 114, 9305 (2001); (b) C. Y. Zhu, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1648306 120, 5543 (2004); (c) C. Y. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 121, 7658 (2004).
12. (a) C. C. Martens and J.-Y. Fang, J. Chem. Phys. 0021-9606 10.1063/1.473541 106, 4918 (1997); (b) A. Donoso and C. C. Martens, J. Chem. Phys. 112, 3980 (2000).
13. (a) C. C. Martens and J.-Y. Fang, J. Chem. Phys. 0021-9606 10.1063/1.473541 106, 4918 (1997); (b) A. Donoso and C. C. Martens, J. Chem. Phys. 112, 3980 (2000).
14. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
15. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
16. (a) D. F. Coker and L. Xiao, J. Chem. Phys. 0021-9606 10.1063/1.469428 102, 496 (1995); (b) V. S. Batista and D. F. Coker, J. Chem. Phys. 105, 4033 (1996).
17. (a) D. F. Coker and L. Xiao, J. Chem. Phys. 0021-9606 10.1063/1.469428 102, 496 (1995); (b) V. S. Batista and D. F. Coker, J. Chem. Phys. 105, 4033 (1996).
18. E. Schrödinger, Proc. Am. Philos. Soc. 124, 323 (1980).
19. J. von Neumann, Mathematische Grundlagen der Quantenmechanik (Springer, Berlin, 1932), chaps., pp. 184-237; J. von Neumann, Mathematical Foundations of Quantum Mechanics, translated by R. T. Beyer (Princeton University Press, Princeton, 1955), pp. 347-445.
20. J. von Neumann, Mathematische Grundlagen der Quantenmechanik (Springer, Berlin, 1932), chaps., pp. 184-237; J. von Neumann, Mathematical Foundations of Quantum Mechanics, translated by R. T. Beyer (Princeton University Press, Princeton, 1955), pp. 347-445.
21. W. H. Zurek, Phys. Today 44 (10), 36 (1991).
22. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, New York, NY, 1995).
23. K. F. Wong and P. J. Rossky, J. Chem. Phys. 116, 8418 (2002).
24. K. F. Wong and P. J. Rossky, J. Chem. Phys. 116, 8429 (2002).
25. O. V. Prezhdo, J. Chem. Phys. 111, 8366 (1999).
26. R. E. Larsen, M. J. Bedard-Hearn, and B. J. Schwartz (unpublished).
27. As a practical point, the option of using diabatic basis sets in the condensed phase is often not a possibility without extensive computational cost; see, e.g., R. J. Cave and M. D. Newton, Chem. Phys. Lett. 249, 15 (1996).
28. K. Drukker, J. Comput. Phys. 153, 225 (1999).
29. (a) E. Neria and A. Nitzan, J. Chem. Phys. 0021-9606 10.1063/1.465409 99, 1109 (1993); (b) E. Neria and A. Nitzan, Chem. Phys. 183, 351 (1994).
30. (a) E. Neria and A. Nitzan, J. Chem. Phys. 0021-9606 10.1063/1.465409 99, 1109 (1993); (b) E. Neria and A. Nitzan, Chem. Phys. 183, 351 (1994).
31. E. J. Heller, J. Chem. Phys. 75, 2923 (1981).
32. B. J. Schwartz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, J. Chem. Phys. 104, 5942 (1996).
33. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
34. U. Müller and G. Stock, J. Chem. Phys. 107, 6230 (1997).
35. P. Pechukas, Phys. Rev. 181, 174 (1969).
36. A. W. Jasper and D. G. Truhlar, J. Chem. Phys. 123, 064103 (2005).
37. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in C: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, New York, NY, 1999).
38. (a) P. V. Parandekar and J. C. Tully, J. Chem. Phys. 122, 094102 (2005); (b) R. E. Larsen, P. V. Parandekar, and J. C. Tully (unpublished).
39. (a) P. V. Parandekar and J. C. Tully, J. Chem. Phys. 122, 094102 (2005); (b) R. E. Larsen, P. V. Parandekar, and J. C. Tully (unpublished).
40. K. K. Baeck and T. J. Martinez, Chem. Phys. Lett. 375, 299 (2003).
41. (a) A. Toniolo, G. Granucci, and T. J. Martinez, J. Phys. Chem. A 1089-5639 10.1021/jp022468p 107, 3822 (2003);
42. (b) A. Toniolo, S. Olsen, L. Manohar, and T. J. Martinez, Faraday Discuss. 127, 149 (2004).