An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics

Journal of Chemical Physics

Volumn 130, Issue 13, 2009, Pages

  Yang, Sandy ^a,b,c   Coe, Joshua D ^a,d   Kaduk, Benjamin ^a,e   Martínez, Todd J ^a,b,c  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b STANFORD UNIVERSITY   (United States)

^c SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^d LOS ALAMOS NATIONAL LABORATORY   (United States)

^e MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AVOIDED CROSSINGS; BASIS FUNCTIONS; BASIS SET EXPANSIONS; CONICAL INTERSECTIONS; GAUSSIANS; INITIAL CONDITIONS; MULTI STATE; NON-ADIABATIC DYNAMICS; NUCLEAR WAVE FUNCTIONS; POPULATION TRANSFERS; QUANTUM DYNAMICS; TWO STATE;

CONVERGENCE OF NUMERICAL METHODS; DYNAMICS; FLEXIBLE MANUFACTURING SYSTEMS; QUANTUM THEORY;

ADAPTIVE ALGORITHMS;

EID: 64549084952     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3103930     Document Type: Article

References (91)

1. D. R. Yarkony, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.68.985 68, 985 (1996).
2. M. A. Robb and M. Olivucci, J. Photochem. Photobiol. A 144, 237 (2001). 10.1016/S1010-6030(01)00453-1
3. D. R. Yarkony, Acc. Chem. Res. 0001-4842 10.1021/ar970113w 31, 511 (1998).
4. B. G. Levine and T. J. Martínez, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.physchem.57.032905.104612 58, 613 (2007).
5. T. J. Martínez, Acc. Chem. Res. 0001-4842 10.1021/ar040202q 39, 119 (2006).
6. D. R. Yarkony, J. Chem. Phys. 0021-9606 10.1063/1.1329644 114, 2601 (2001).
7. D. R. Yarkony, J. Phys. Chem. 0022-3654 105A, 6277 (2001).
8. M. Ben-Nun, F. Molnar, K. Schulten, and T. J. Martínez, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.032658099 99, 1769 (2002).
9. M. A. Robb, F. Bernardi, and M. Olivucci, Pure Appl. Chem. 0033-4545 10.1351/pac199567050783 67, 783 (1995).
10. L. Salem, J. Am. Chem. Soc. 0002-7863 10.1021/ja00836a003 97, 479 (1975).
11. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules (VCH, New York, 1995).
12. R. N. Dixon, Chem. Soc. Rev. 0306-0012 10.1039/cs9942300375 23, 375 (1994).
13. M. Desouter-Lecomte, C. Galloy, J. C. Lorquet, and M. Vaz Pires, J. Chem. Phys. 0021-9606 10.1063/1.438810 71, 3661 (1979).
14. D. Dehareng, X. Chapuisat, J. C. Lorquet, C. Galloy, and G. Reseev, J. Chem. Phys. 0021-9606 10.1063/1.444862 78, 1246 (1983).
15. W. Reiland, H. -U. Tittes, I. V. Hertel, V. Bonacic-Koutecky, and M. Persico, J. Chem. Phys. 0021-9606 10.1063/1.444044 77, 1908 (1982).
16. D. Papierowska-Kaminski, M. Persico, and V. Bonacic-Koutecky, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(85)80256-6 113, 264 (1985).
17. S. L. Mielke, G. J. Tawa, D. G. Truhlar, and D. W. Schwenke, J. Am. Chem. Soc. 0002-7863 10.1021/ja00067a079 115, 6436 (1993).
18. Q. Wang, R. W. Schoenlein, L. A. Peteanu, R. A. Mathies, and C. V. Shank, Science 0036-8075 10.1126/science.7939680 266, 422 (1994).
19. M. Ben-Nun, J. Quenneville, and T. J. Martínez, J. Phys. Chem. 0022-3654 10.1021/jp0001182 104A, 5161 (2000).
20. T. J. Martínez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 0022-3654 10.1021/jp953105a 100, 7884 (1996).
21. T. J. Martínez and R. D. Levine, J. Chem. Soc., Faraday Trans. 0956-5000 10.1039/a605958i 93, 941 (1997).
22. T. J. Martínez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 0022-3654 101A, 6389 (1997).
23. T. J. Martínez, M. Ben-Nun, and G. Ashkenazi, J. Chem. Phys. 0021-9606 10.1063/1.471108 104, 2847 (1996).
24. M. Ben-Nun and T. J. Martínez, J. Chem. Phys. 0021-9606 10.1063/1.476142 108, 7244 (1998).
25. M. Ben-Nun and T. J. Martínez, Adv. Chem. Phys. 0065-2385 10.1002/0471264318.ch7 121, 439 (2002).
26. J. D. Coe and T. J. Martínez, Mol. Phys. 0026-8976 106, 537 (2008). 10.1080/00268970801901514
27. J. D. Coe and T. J. Martínez, J. Am. Chem. Soc. 0002-7863 10.1021/ja043093j 127, 4560 (2005).
28. A. L. Thompson, K. M. Gaab, J. Xu, C. J. Bardeen, and T. J. Martínez, J. Phys. Chem. 0022-3654 108A, 671 (2004).
29. K. M. Gaab, A. L. Thompson, J. Xu, T. J. Martínez, and C. J. Bardeen, J. Am. Chem. Soc. 0002-7863 10.1021/ja029489h 125, 9288 (2003).
30. H. R. Hudock, B. G. Levine, A. L. Thompson, H. Satzger, D. Townsend, N. Gador, S. Ullrich, A. Stolow, and T. J. Martínez, J. Phys. Chem. 0022-3654 111A, 8500 (2007).
31. H. R. Hudock, B. G. Levine, A. L. Thompson, and T. J. Martínez, AIP Conf. Proc. 0094-243X 10.1063/1.2836045 963, 219 (2007).
32. C. Canuel, M. M. F. Piuzzi, B. Tardivel, I. Dimicoli, and M. Elhanine, J. Chem. Phys. 0021-9606 10.1063/1.1850469 122, 074316 (2005).
33. S. Ullrich, T. Schultz, M. Z. Zgierski, and A. Stolow, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b316324e 6, 2796 (2004).
34. T. Gustavsson, A. Sharonov, and D. Markovitsi, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01375-6 351, 195 (2002).
35. T. Gustavsson, A. Sharonov, D. Onidas, and D. Markovitsi, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)00290-7 356, 49 (2002).
36. A. Sharonov, T. Gustavsson, V. Carŕ, E. Renault, and D. Markovitsi, Chem. Phys. Lett. 0009-2614 380, 173 (2003). 10.1016/j.cplett.2003. 09.021
37. J. C. Tully, J. Chem. Phys. 0021-9606 10.1063/1.459170 93, 1061 (1990).
38. R. K. Preston and J. C. Tully, J. Chem. Phys. 0021-9606 10.1063/1.1674676 54, 4297 (1971).
39. A. W. Jasper and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.2798763 127, 194306 (2007).
40. A. W. Jasper, M. D. Hack, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1377891 115, 1804 (2001).
41. A. W. Jasper and D. G. Truhlar, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)01990-5 369, 60 (2003).
42. P. V. Parandekar and J. C. Tully, J. Chem. Theory Comput. 1549-9618 10.1021/ct050213k 2, 229 (2006).
43. J. Fang and S. Hammes-Schiffer, J. Phys. Chem. 0022-3654 10.1021/jp991075w 103A, 9399 (1999).
44. U. Muller and G. Stock, J. Chem. Phys. 0021-9606 10.1063/1.474288 107, 6230 (1997).
45. P. V. Parandekar and J. C. Tully, J. Chem. Phys. 0021-9606 10.1063/1.1856460 122, 094102 (2005).
46. A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.1453404 116, 5424 (2002).
47. E. J. Heller, J. Chem. Phys. 0021-9606 10.1063/1.430620 62, 1544 (1975).
48. E. J. Heller, J. Chem. Phys. 0021-9606 10.1063/1.442382 75, 2923 (1981).
49. D. J. Tannor and E. J. Heller, J. Chem. Phys. 0021-9606 10.1063/1.443643 77, 202 (1982).
50. E. J. Heller, R. L. Sundberg, and D. J. Tannor, J. Phys. Chem. 0022-3654 10.1021/j100207a018 86, 1822 (1982).
51. E. J. Heller, Acc. Chem. Res. 0001-4842 10.1021/ar00072a002 14, 368 (1981).
52. X. Chen and V. S. Batista, J. Chem. Phys. 0021-9606 10.1063/1.2356477 125, 124313 (2006).
53. Y. Wu and V. S. Batista, J. Chem. Phys. 0021-9606 10.1063/1.2202847 124, 224305 (2006).
54. Y. H. Wu, M. F. Herman, and V. S. Batista, J. Chem. Phys. 0021-9606 10.1063/1.1881132 122, 114114 (2005).
55. B. Lasorne, M. J. Bearpark, M. A. Robb, and G. A. Worth, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.10.099 432, 604 (2006).
56. G. A. Worth and I. Burghardt, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)01920-6 368, 502 (2003).
57. G. A. Worth and L. S. Cederbaum, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.physchem.55.091602.094335 55, 127 (2004).
58. G. A. Worth, M. A. Robb, and I. Burghardt, Faraday Discuss. 0301-7249 10.1039/b314253a 127, 307 (2004).
59. D. V. Shalashilin and M. S. Child, Chem. Phys. 0301-0104 10.1016/j.chemphys.2004.06.013 304, 103 (2004).
60. E. J. Heller, J. Chem. Phys. 0021-9606 10.1063/1.431911 64, 63 (1976).
61. G. Drolshagen and E. J. Heller, J. Chem. Phys. 0021-9606 10.1063/1.448794 82, 226 (1985).
62. N. E. Henriksen and E. J. Heller, J. Chem. Phys. 0021-9606 10.1063/1.456759 91, 4700 (1989).
63. R. T. Skodje and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.447127 80, 3123 (1984).
64. R. Heather and H. Metiu, Chem. Phys. Lett. 0009-2614 10.1016/0009- 2614(85)85353-7 118, 558 (1985).
65. S. -I. Sawada, R. Heather, B. Jackson, and H. Metiu, J. Chem. Phys. 0021-9606 10.1063/1.449204 83, 3009 (1985).
66. R. Heather and H. Metiu, J. Chem. Phys. 0021-9606 10.1063/1.450255 84, 3250 (1986).
67. S. -I. Sawada and H. Metiu, J. Chem. Phys. 0021-9606 10.1063/1.450175 84, 227 (1986).
68. S. -I. Sawada and H. Metiu, J. Chem. Phys. 0021-9606 10.1063/1.450774 84, 6293 (1986).
69. M. F. Herman, J. Chem. Phys. 0021-9606 10.1063/1.448902 82, 3666 (1985).
70. R. D. Coalson, J. Chem. Phys. 0021-9606 10.1063/1.452765 86, 6823 (1987).
71. D. Dehareng, Chem. Phys. 0301-0104 10.1016/0301-0104(88)87172-6 120, 261 (1988).
72. K. G. Kay, J. Chem. Phys. 0021-9606 10.1063/1.457631 91, 170 (1989).
73. K. G. Kay, Chem. Phys. 0301-0104 10.1016/0301-0104(89)87102-2 137, 165 (1989).
74. M. Ben-Nun and T. J. Martinez, J. Chem. Phys. 0021-9606 10.1063/1.481213 112, 6113 (2000).
75. E. J. Heller, J. Chem. Phys. 0021-9606 10.1063/1.435296 67, 3339 (1977).
76. M. F. Herman, J. Chem. Phys. 0021-9606 10.1063/1.447708 81, 754 (1984).
77. M. F. Herman and E. Kluk, Chem. Phys. 0301-0104 10.1016/0301-0104(84) 80039-7 91, 27 (1984).
78. E. J. Heller and D. Beck, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)90052-3 202, 350 (1993).
79. E. J. Heller, B. Segev, and A. V. Sergeev, J. Phys. Chem. B 1089-5647 106, 8471 (2002). 10.1021/jp0260548
80. R. Fletcher, Practical Methods of Optimization (Wiley, New York, 1987).
81. D. V. Shalashilin and M. S. Child, J. Chem. Phys. 0021-9606 10.1063/1.2828509 128, 054102 (2008).
82. D. Kosloff and R. Kosloff, J. Comput. Phys. 0021-9991 10.1016/0021-9991(83)90015-3 52, 35 (1983).
83. B. Poirier, J. Chem. Phys. 0021-9606 10.1063/1.1775766 121, 4501 (2004).
84. T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 0022-3654 10.1021/jp953105a 100, 7884 (1996).
85. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 0021-9606 10.1063/1.474382 107, 825 (1997).
86. J. C. Tully, Faraday Discuss. 0301-7249 10.1039/a801824c 110, 407 (1998).
87. E. E. Nikitin, Theory of Elementary Atomic an Molecular Processes in Gases (Clarendon, Oxford, 1974).
88. A. Ferretti, G. Granucci, M. Persico, and G. Villani, J. Chem. Phys. 0021-9606 10.1063/1.471791 104, 5517 (1996).
89. R. Kosloff, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.pc.45. 100194.001045 45, 145 (1994).
90. H. C. Longuet-Higgins, Proc. R. Soc. London, Ser. A 0950-1207 10.1098/rspa.1975.0095 344, 147 (1975).
91. M. V. Berry, Proc. R. Soc. London, Ser. A 0950-1207 10.1098/rspa.1984. 0023 392, 45 (1984).