Single switch surface hopping for molecular dynamics with transitions

Journal of Chemical Physics

Volumn 128, Issue 14, 2008, Pages

  Fermanian Kammerer, Clotilde ^a   Lasser, Caroline ^b  

^a UNIVERSITÉ PARIS EST CRÉTEIL   (France)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ASYMPTOTIC ANALYSIS; CONTINUUM MECHANICS; ELECTRON TRANSITIONS; POTENTIAL ENERGY; SURFACE REACTIONS; SWITCHING FREQUENCY;

CONICAL INTERSECTIONS; JAHN TELLER SYSTEMS; SINGLE SWITCH SURFACE HOPPING; SURFACE GAPS;

MOLECULAR DYNAMICS;

BIOPOLYMER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; PHASE TRANSITION; SURFACE PROPERTY;

BIOPOLYMERS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHASE TRANSITION; SURFACE PROPERTIES;

EID: 42149182335     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2888549     Document Type: Article

References (23)

1. J. Tully and R. Preston, J. Chem. Phys. 55, 562 (1971).
2. W. Miller and T. George, J. Chem. Phys. 56, 5637 (1972).
3. N. Blais and D. Truhlar, J. Chem. Phys. 79, 1334 (1983).
4. G. Parlant and E. Gislason, J. Chem. Phys. 91, 4416 (1989).
5. J. Tully, J. Chem. Phys. 93, 1061 (1990).
6. B. Smith, M. Bearpark, M. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 242, 27 (1995).
7. O. Prezhdo and P. Rossky, J. Chem. Phys. 107, 825 (1997).
8. A. Voronin, J. Marques, and A. Varandas, J. Phys. Chem. A 102, 6057 (1998).
9. J. Fang and S. Hammes-Schiffer, J. Phys. Chem. A 103, 9399 (1999).
10. A. Jasper and D. Truhlar, J. Chem. Phys. 122, 044101 (2005).
11. R. Spezia, I. Burghardt, and J. Hynes, Mol. Phys. 104, 903 (2006).
12. B. Levine and T. Martinez, Annu. Rev. Phys. Chem. 58, 613 (2007).
13. G. Granucci and M. Persico, J. Chem. Phys. 126, 134114 (2007).
14. C. Fermanian-Kammerer and P. Ǵrard, Ann. Henri Poincare 4, 513 (2003).
15. C. Lasser and S. Teufel, Commun. Pure Appl. Math. 224, 113 (2005).
16. C. Fermanian-Kammerer and C. Lasser, " Propagation through generic level crossings: A surface hoppping semigroup.," SIAM J. Math. Anal. (to be published).
17. C. Fermanian-Kammerer, Math. Phys. Electron. J. 13, 4 (2007).
18. C. Lasser, T. Swart, and S. Teufel, Commun. Math. Sci. 5, 789 (2007).
19. C. Mead, J. Chem. Phys. 70, 2276 (1979).
20. Conical Intersections, edited by, W. Domcke, D. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2004).
21. P. Garcia-Fernández, I. Bersuker, M. B. A. Aramburu, and M. Moreno, Phys. Rev. B 71, 184117 (2005).
22. G. Hagedorn, Mem. Am. Math. Soc. 111 (1994).
23. R. Schneider and W. Domcke, Chem. Phys. Lett. 150, 235 (1988).