Implementation of surface hopping molecular dynamics using semiempirical methods

Chemical Physics

Volumn 349, Issue 1-3, 2008, Pages 334-347

  Fabiano, E ^a   Keal, T W ^a   Thiel, W ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Conical intersections; Molecular dynamics; Nonadiabatic coupling terms; Potential energy surfaces; Semiempirical methods; Surface hopping

Indexed keywords

EID: 44749083639     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2008.01.044     Document Type: Article

References (83)

1. Frenkel D., and Smit B. Understanding Molecular Simulation: From Algorithms to Applications. second ed. (1996), Academic Press
2. D. Marx, J. Hutter, in: J. Grotendorst (Ed.) Proceedings of the Euro Winter School in Modern Methods and Algorithms of Quantum Chemistry, NIC Series, vol. 1, John von Neuman Institute for Computing Jülich, 2000.
3. Tuckerman M.E. J. Phys.: Condens. Matter 14 (2002) R1297
4. K. Binder, G. Ciccotti, Monte Carlo and Molecular Dynamics of Condensed Matter Systems, Ed. Editrice Compositori, Italy, 1996.
5. Ihara S., and Itoh S. Comput. Mater. Sci. 10 (1998) 80
6. Tse J.S. Ann. Rev. Phys. Chem. 53 (2002) 249
7. Warshel A. Acc. Chem. Res. 35 (2002) 385
8. van Speybroeck V., and Meier R.J. Chem. Soc. Rev. 32 (2003) 151
9. Cheatham III T.E., and Kollman P.A. Ann. Rev. Phys. Chem. 51 (2000) 435
10. Karplus M., and McCammon J.A. Nat. Struct. Biol. 9 (2002) 646
11. Norberg J., and Nilsson L. Acc. Chem. Res. 35 (2002) 465
12. Carloni P., Röthlisberger U., and Parrinello M. Acc. Chem. Res. 35 (2002) 455
13. Born M., and Oppenheimer R. Ann. Phys. 389 (1927) 457
14. Whetten R.L., Ezra G.S., and Grant E.R. Ann. Rev. Phys. Chem. 36 (1985) 277
15. Tully J.C. J. Chem. Phys. 93 (1990) 1061
16. Tully J.C. Int. J. Quantum Chem. Quant. Chem. Symp. 25 (1991) 299
17. Martínez T.J., Ben-Nun M., and Levine R.D. J. Phys. Chem. 100 (1996) 7884
18. Sun X., and Miller W.H. J. Chem. Phys. 106 (1997) 916
19. Sun X., and Miller W.H. J. Chem. Phys. 106 (1997) 6346
20. Tully J.C. Faraday Discuss. 110 (1998) 407
21. Ben-Nun M., and Martínez T.J. J. Chem. Phys. 108 (1998) 7244
22. Klein S., Bearpark M.J., Smith B.R., Robb M.A., Olivucci M., and Bernardi F. Chem. Phys. Lett. 292 (1998) 259
23. Nikitin E.E. Ann. Rev. Phys. Chem. 50 (1999) 1
24. Sun X., and Miller W.H. J. Chem. Phys. 110 (1999) 6635
25. Thoss M., and Stock G. Phys. Rev. A 59 (1999) 64
26. Hack M.D., and Truhlar D.G. J. Phys. Chem. A 104 (2000) 7917
27. Ben-Nun M., Quenneville J., and Martínez T.J. J. Phys. Chem. A 104 (2000) 5161
28. Porter M.A. Rep. Prog. Phys. 64 (2001) 1165
29. Santer M., Manthe U., and Stock G. J. Chem. Phys. 114 (2001) 2001
30. Zhu C., Kamisaka H., and Nakamura H. J. Chem. Phys. 115 (2001) 11036
31. Doltsinis N.L., and Marx D. J. Theor. Comput. Chem. 1 (2002) 319
32. Ben-Nun M., and Martínez T.J. Adv. Chem. Phys. 121 (2002) 439
33. Ando K., and Santer M. J. Chem. Phys. 118 (2003) 10399
34. Burghardt I., Nest M., and Worth G.A. J. Chem. Phys. 119 (2003) 5364
35. Meyer H.-D., and Worth G.A. Theor. Chem. Acc. 109 (2003) 251
36. Worth G.A., and Cederbaum L.S. Ann. Rev. Phys. Chem. 55 (2004) 127
37. Horsfield A.P., Bowler D.R., Fisher A.J., Todorov T.N., and Sànchez C.G. J. Phys.: Condens. Matter 16 (2004) 8251
38. Burghardt I., and Parlant G. J. Chem. Phys. 120 (2004) 3055
39. Zhu C., Nangia S., Jasper A.W., and Truhlar D.G. J. Chem. Phys. 121 (2004) 7658
40. Roman E., and Martens C.C. J. Chem. Phys. 121 (2004) 11572
41. Neufeld A.A. J. Chem. Phys. 122 (2005) 164111
42. Li X., Tully J.C., Schlegel H.B., and Frisch M.J. J. Chem. Phys. 123 (2005) 084106
43. Kay K.G. Ann. Rev. Phys. Chem. 56 (2005) 255
44. Granucci G., and Persico M. J. Chem. Phys. 126 (2007) 134114
45. Hammes-Schiffer S., and Tully J.C. J. Chem. Phys. 101 (1994) 4657
46. Volobuev Y.L., Hack M.D., and Truhlar D.G. J. Phys. Chem. A 103 (1999) 6225
47. Hack M.D., Jasper A.W., Volobuev Y.L., Schwenke D.W., and Truhlar D.G. J. Phys. Chem. A 104 (2000) 217
48. Santoro F., Petrongolo C., Granucci G., and Persico M. Chem. Phys. 259 (2000) 193
49. Toniolo A., Ciminelli C., Persico M., and Martínez T.J. J. Chem. Phys. 123 (2005) 234308
50. W. Thiel, MNDO program, version 6.1, Mülheim, 2007.
51. W. Weber, Ph.D. Thesis, Universität Zürich, Switzerland, 1996.
52. Weber W., and Thiel W. Theor. Chem. Acc. 103 (2000) 495
53. Fang J.-Y., and Hammes-Schiffer S. J. Phys. Chem. A 103 (1999) 9399
54. Batisda A., Cruz C., Zúñiga J., and Requena A. J. Chem. Phys. 119 (2003) 6489
55. Herman M.F. J. Chem. Phys. 81 (1984) 754
56. Coker D.F., and Xiao L. J. Chem. Phys. 102 (1995) 496
57. Müller U., and Stock G. J. Chem. Phys. 107 (1997) 6230
58. Topaler M.S., Alison T.C., Schwenke D.W., and Truhlar D.G. J. Chem. Phys. 109 (1998) 3321
59. Hack M.D., Jasper A.W., Volobuev Y.L., Schwenke D.W., and Truhlar D.G. J. Phys. Chem. A 103 (1999) 6309
60. Neria E., and Nitzan A. J. Chem. Phys. 99 (1993) 1109
61. Thachuk M., Ivanov M.Y., and Wardlaw D.M. J. Chem. Phys. 109 (1998) 5747
62. Jasper A.W., Stechmann S.N., and Truhlar D.G. J. Chem. Phys. 116 (2002) 5424
63. Koslowski A., Beck M.E., and Thiel W. J. Comput. Chem. 24 (2003) 714
64. Keal T.W., Koslowski A., and Thiel W. Theo. Chem. Acc. 118 (2007) 837
65. Barbatti M., Granucci G., Persico M., and Lischka H. Chem. Phys. Lett. 401 (2005) 276
66. Dewar M.J.S., Hashmall J.A., and Venier C.G. J. Am. Chem. Soc. 90 (1968) 1953
67. Bernardi F., Olivucci M., and Robb M.A. J. Am. Chem. Soc. 114 (1992) 1606
68. Bearpark M.J., Robb M.A., Bernardi F., and Olivucci M. Chem. Phys. Lett. 217 (1994) 513
69. Granucci G., and Toniolo A. Chem. Phys. Lett. 325 (2000) 79
70. Granucci G., Persico M., and Toniolo A. J. Chem. Phys. 114 (2001) 10608
71. Swope W.C., Andersen H.C., Berens P.H., and Wilson K.R. J. Chem. Phys. 76 (1982) 637
72. Lengsfield III B.H., Saxe P., and Yarkony D.R. J. Chem. Phys. 81 (1984) 4549
73. Lengsfield III B.H., and Yarkony D.R. Adv. Chem. Phys. 82 (1992) 1
74. Toniolo A., Ben-Nun M., and Martínez T.J. J. Phys. Chem. A 106 (2002) 4679
75. Matsika S., and Yarkony D.R. J. Phys. Chem. A 106 (2002) 2580
76. W. Janke, in: J. Grotendorst, D. Marx, A. Muramatsu (Ed.), Proceedings of the Euro Winter School in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, NIC Series, vol. 10, John von Neumann Institute for Computing, Jülich, 2002.
77. Press W.H., Flannery B.P., Teukolsky S.A., and Vetterling W.T. Numerical Recipes in FORTRAN: The Art of Scientific Computing (1992), Cambridge University Press
78. Dewar M.J.S., Zoebisch E.G., Healy E.F., and Stewart J.J.P. J. Am. Chem. Soc. 107 (1985) 3902
79. Barbatti M., Aquino A.J.A., and Lischka H. Mol. Phys. 104 (2006) 1053
80. Barbatti M., Granucci G., Persico M., Ruckenbauer M., Vazdar M., Eckert-Maksić M., and Lischka H. J. Photochem. Photobiol. A 190 (2007) 228
81. Zilberg S., and Haas Y. Photochem. Photobiol. Sci. 2 (2003) 1256
82. Tapavicza E., Tavernelli I., and Röthlisberger U. Phys. Rev. Lett. 98 (2007) 023001
83. Doltsinis N.L., and Marx D. Phys. Rev. Lett. 88 (2002) 166402