A justification for a nonadiabatic surface hopping Herman-Kluk semiclassical initial value representation of the time evolution operator

Journal of Chemical Physics

Volumn 125, Issue 15, 2006, Pages

  Wu, Yinghua ^a   Herman, Michael F ^a  

^a Tulane University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NUMERICAL ACCURACY; SEMICLASSICAL VAN VLECK PROPAGATOR; STATIONARY PHASE APPROXIMATION; SURFACE HOPPING THEORY;

APPROXIMATION THEORY; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS; NONLINEAR EQUATIONS;

NUMERICAL METHODS;

ALGORITHM; ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; PHASE TRANSITION; QUANTUM THEORY; SURFACE PROPERTY; TIME;

ALGORITHMS; COMPUTER SIMULATION; MODELS, CHEMICAL; PHASE TRANSITION; QUANTUM THEORY; SURFACE PROPERTIES; TIME FACTORS;

EID: 33750173937     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2358352     Document Type: Article

References (36)

1. M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984).
2. E. Kluk, M. F. Herman, and H. L. Davis, J. Chem. Phys. 84, 326 (1986).
3. M. F. Herman, J. Chem. Phys. 76, 2949 (1982).
4. M. F. Herman, J. Chem. Phys. 103, 8081 (1995).
5. A. Sergeev and M. F. Herman, J. Chem. Phys. 125, 024107 (2006).
6. M. F. Herman, J. Chem. Phys. 110, 4141 (1999).
7. M. F. Herman, J. Chem. Phys. 111, 10427 (1999).
8. J. H. V. Vleck, Proc. Natl. Acad. Sci. U.S.A. 14, 178 (1928).
9. M. C. Gutzwiller, J. Math. Phys. 12, 343 (1971).
10. Y. Wu and M. F. Herman, J. Chem. Phys. 123, 144106 (2005).
11. G. Yang and M. F. Herman, J. Phys. Chem. 105, 6562 (2001).
12. J. Tully, J. Chem. Phys. 93, 1061 (1990).
13. M. Baranger, M. Aguiar, F. Keck, H. Korsch, and B. Schellhaass, J. Phys. A 34, 7227 (2001).
14. F. Grossmann and A. L. Xavier, Jr., Phys. Lett. A 243, 243 (1998).
15. W. H. Miller, J. Phys. Chem. B 106, 8132 (2002).
16. W. H. Miller, Mol. Phys. 100, 397 (2002).
17. K. G. Kay, J. Chem. Phys. 100, 4377 (1994).
18. K. G. Kay, Annu. Rev. Phys. Chem. 56, 255 (2005).
19. K. G. Kay, Chem. Phys. 322, 3 (2006).
20. F. Grossmann and M. F. Herman, J. Phys. A 35, 9489 (2002).
21. M. Baranger, M. Aguiar, F. Keck, H. Korsch, and B. Schellhaass, J. Phys. A 35, 9493 (2002).
22. M. Baranger, M. Aguiar, and H. Korsch, J. Phys. A 36, 9795 (2003).
23. C. Harabati, J. M. Rost, and F. Grossmann, J. Chem. Phys. 120, 26 (2004).
24. M. S. Child, P. Sherratt, and Y. K. Sturdy, J. Phys. Chem. A 108, 8860 (2004).
25. X. Sun and W. H. Miller, J. Chem. Phys. 106, 6346 (1997).
26. X. Sun, H. B. Wang, and W. H. Miller, J. Chem. Phys. 109, 7064 (1998).
27. S. Bonella and D. Coker, J. Chem. Phys. 122, 194102 (2005).
28. J. Burant and V. S. Batista, J. Chem. Phys. 116, 2748 (2002).
29. A. Kondorskiy and H. Nakamura, J. Chem. Phys. 120, 8937 (2004).
30. E. J. Heller, J. Chem. Phys. 66, 5777 (1977).
31. S. Zhang and E. Pollak, J. Chem. Theory Comput. 1, 345 (2005).
32. A. Erd́lyi, J. Soc. Ind. Appl. Math. 3, 17 (1955).
33. F. W. J. Olver, SIAM J. Math. Anal. 5, 19 (1974).
34. R. Wong, Asymptotic Approximations of Integrals (SIAM, Philadelphia, 2001).
35. M. P. Moody, F. Ding, and M. F. Herman, J. Chem. Phys. 119, 11048 (2005).
36. M. F. Herman and M. P. Moody, J. Chem. Phys. 122, 94104 (2005).