Statistical sampling of semiclassical distributions: Calculating quantum mechanical effects using Metropolis Monte Carlo

Journal of Chemical Physics

Volumn 117, Issue 12, 2002, Pages 5522-5528

  Sun, Sean X ^a   Miller, William H ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCULATIONS; CORRELATION METHODS; FUNCTIONS; HAMILTONIANS; INTEGRAL EQUATIONS; INTEGRATION; MONTE CARLO METHODS; PROBABILITY DISTRIBUTIONS; QUANTUM THEORY;

OSCILLATORY INTEGRALS; PHASE DISTRIBUTION; QUANTUM INTERFERENCE; QUANTUM MECHANICAL EFFECTS; SEMICLASSICAL DISTRIBUTIONS; SEMICLASSICAL INITIAL VALUE REPRESENTATION; STATISTICAL SAMPLING; WEIGHT FUNCTION;

MOLECULAR PHYSICS;

EID: 0037159059     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1501130     Document Type: Article

References (47)

1. (a) D. J. Tannor and S. Garaschuk, Annu. Rev. Phys. Chem. 51, 553 (2000)
2. (b) W. H. Miller, J. Phys. Chem. A 105, 2942 (2001)
3. (c) Y. Zhao and N. Makri, Chem. Phys. (in press).
4. W. H. Miller, J. Chem. Phys. 53, 3578 (1970)
5. E. J. Heller, ibid. 94, 2723, (1991)
6. W. H. Miller, ibid. 95, 9428 (1991)
7. E. J. Heller, ibid. 95, 9431 (1991).
8. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984)
9. E. Kluk, M. F. Herman, and H. L. Davis, J. Chem. Phys. 84, 326 (1986).
10. K. G. Kay, J. Chem. Phys. 100, 4377 (1994)
11. ibid. 100, 4432 (1994)
12. ibid. 101, 2250 (1994)
13. K. G. Kay, ibid. 107, 2313 (1997)
14. Y. Elran and K. G. Kay, ibid. 110, 3653 (1999)
15. ibid. 110, 8912 (1999).
16. D. Provost and P. Brumer, Phys. Rev. Lett. 74, 250 (1995)
17. G. Campolieti and P. Brumer, Phys. Rev. A 50, 997 (1994)
18. ibid 53, 2958 (1996)
19. G. Campolieti and P. Brumer, J. Chem. Phys. 107, 791 (1997)
20. ibid. 109, 2999 (1998).
21. S. Keshavamurthy and W. H. Miller, Chem. Phys. Lett. 218, 189 (1994)
22. S. Garashchuk and D. J. Tannor, ibid. 262, 477 (1996)
23. F. Grossmann, ibid. 262, 470 (1996)
24. N. T. Maitra and E. J. Heller, Phys. Rev. Lett. 78. 3035 (1997).
25. X. Sun and W. H. Miller, J. Chem. Phys. 106, 6346 (1997)
26. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997)
27. X. Sun and W. H. Miller, J. Chem. Phys. 108, 8870 (1998).
28. X. Sun and W. H. Miller, J. Chem. Phys. 106, 916 (1997)
29. S. X. Sun, ibid. 112, 8241 (2000).
30. X. Sun and W. H. Miller, J. Chem. Phys. 110, 6635 (1999)
31. ibid. 111, 1788 (1999).
32. N. Makri and K. Thompson, Chem. Phys. Lett. 291, 101 (1998)
33. N. Makri and K. Thompson, Phys. Rev. E 59, R4729 (1999)
34. J. Shao and N. Makri, J. Phys. Chem. A 103, 7753 (1999)
35. ibid. 103, 9479 (1999)
36. J. Shao and N. Makri, J. Chem. Phys. 113, 3681 (2000).
37. H. Wang, M. Thoss, and W. H. Miller, J. Chem. Phys. 112, 47 (2000)
38. R. Gelabert, X. Giménez, M. Thoss, H. Wang, and W. H. Miller, J. Phys. Chem. A 104, 10321 (2000)
39. R. Gelabert, X. Giménez, M. Thoss, H. Wang, and W. H. Miller, J. Chem. Phys. 114, 2572 (2001).
40. H. B. Wang, M. Thoss, K. L. Sorge, R. Gelabert, X. Giménez, and W. H. Miller, J. Chem. Phys. 114, 2562 (2001).
41. W. H. Zurek, and J. P. Paz, Phys. Rev. Lett. 72, 2508 (1994).
42. X. Sun, H. B. Wang, and W. H. Miller, J. Chem. Phys. 108, 9726 (1998).
43. J. M. Deutsch, Phys. Rev. E 50, R2411 (1994).
44. P. G. Bolhuis, C. Dellago, and D. Chandler, Faraday Discuss. 110, 421 (1998), and references therein.
45. G. M. Torrie and J. P. Valleau, Chem. Phys. Lett. 28, 578 (1974)
46. D. Chandler, Introduction to Modern Statistical Mechanics (Oxford University Press, New York, 1987)
47. D. Frenkel and B. Smit, Understanding Molecular Simulations (Academic, Massachusetts, 1996).