Critical appraisal of the fewest switches algorithm for surface hopping

Journal of Chemical Physics

Volumn 126, Issue 13, 2007, Pages

  Granucci, Giovanni ^a   Persico, Maurizio ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFERENTIAL EQUATIONS; ELECTRONIC STATES; PROBABILITY; PROBLEM SOLVING; SWITCHING SYSTEMS; WAVE PACKETS;

DECOHERENCE CORRECTION; INTERNAL CONSISTENCY; SURFACE HOPPING; SWITCHES ALGORITHM;

ALGORITHMS;

EID: 34047252010     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2715585     Document Type: Article

References (47)

1. R. K. Preston and J. C. Tully, J. Chem. Phys. 54, 4297 (1971).
2. J. C. Tully and R. K. Preston, J. Chem. Phys. 55, 562 (1971).
3. W. H. Miller and T. F. George, J. Chem. Phys. 56, 5637 (1972).
4. J. R. Stine and J. T. Muckerman, J. Chem. Phys. 65, 3975 (1976).
5. N. C. Blais and D. G. Truhlar, J. Chem. Phys. 79, 1334 (1983).
6. G. Parlant and E. A. Gislason, J. Chem. Phys. 91, 4416 (1989).
7. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
8. D. F. Coker, in Computer Simulation in Chemical Physics, edited by, M. P. Allen, and, D. J. Tildesley, (Kluwer Academic, Dordrecht, 1993).
9. D. F. Coker and L. Xiao, J. Chem. Phys. 102, 496 (1995).
10. U. Müller and G. Stock, J. Chem. Phys. 107, 6230 (1997).
11. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997).
12. J. C. Tully, Faraday Discuss. 110, 407 (1998).
13. D. S. Sholl and J. C. Tully, J. Chem. Phys. 109, 7702 (1998).
14. J.-Y. Fang and S. Hammes-Schiffer, J. Phys. Chem. A 103, 9399 (1999).
15. J. Caro and L. L. Salcedo, Phys. Rev. A 60, 842 (1999).
16. C. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 121, 7658 (2004).
17. C. Zhu, A. W. Jasper, and D. G. Truhlar, J. Chem. Theory Comput. 1, 527 (2005).
18. P. J. Kuntz, J. Chem. Phys. 95, 141 (1991).
19. W. Jakubetz, J. N. L. Connor, and P. J. Kuntz, Phys. Chem. Chem. Phys. 1, 1213 (1999).
20. M. Ben-Nun and T. J. Martínez, Adv. Chem. Phys. 121, 439 (2002).
21. C. C. Martens and J.-Y. Fang, J. Chem. Phys. 106, 4918 (1997).
22. E. Roman and C. C. Martens, J. Chem. Phys. 121, 11572 (2004).
23. R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999).
24. M. Santer, U. Manthe, and G. Stock, J. Chem. Phys. 114, 2001 (2001).
25. I. Horenko, C. Salzmann, B. Schmidt, and C. Shütte, J. Chem. Phys. 117, 11075 (2002).
26. K. Ando and M. Santer, J. Chem. Phys. 118, 10399 (2003).
27. I. Burghardt and G. Parlant, J. Chem. Phys. 120, 3055 (2004).
28. G. A. Voth, Adv. Chem. Phys. 93, 135 (1996).
29. N. Makri, Annu. Rev. Phys. Chem. 50, 167 (1999).
30. P. Jungwirth and R. B. Gerber, Chem. Rev. (Washington, D.C.) 99, 1583 (1999).
31. K. Drukker, J. Comput. Phys. 153, 225 (1999).
32. K. G. Kay, Annu. Rev. Phys. Chem. 56, 255 (2005).
33. G. Stock and M. Toss, Adv. Chem. Phys. 131, 243 (2005).
34. A. A. Neufeld, J. Chem. Phys. 112, 164111 (2005).
35. A. Toniolo, C. Ciminelli, M. Persico, and T. J. Martínez, J. Chem. Phys. 123, 234308 (2005).
36. A. Ferretti, G. Granucci, A. Lami, M. Persico, and G. Villani, J. Chem. Phys. 104, 5517 (1996).
37. J.-Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 110, 11166 (1999).
38. A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, J. Chem. Phys. 116, 5424 (2002).
39. P. V. Parandekar and J. C. Tully, J. Chem. Phys. 122, 094102 (2005).
40. G. Käb, J. Phys. Chem. A 110, 3197 (2006).
41. G. Granucci, A. Toniolo, and M. Persico, J. Chem. Phys. 114, 10608 (2001).
42. M. Matsumoto and T. Nishimura, ACM Trans. Model. Comput. Simul. 8, 3 (1998).
43. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. 95, 1862 (1991).
44. C. Ciminelli, G. Granucci, and M. Persico, Chem.-Eur. J. 10, 2327 (2004).
45. C. Ciminelli, G. Granucci, and M. Persico, J. Chem. Phys. 123, 174317 (2005).
46. C. Zhu, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 120, 5543 (2004).
47. G. Granucci and M. Persico, Theor. Chem. Acc. (in press, available online).