Semi-classical path integral non-adiabatic dynamics: A partial linearized classical mapping Hamiltonian approach

Molecular Physics

Volumn 110, Issue 9-10, 2012, Pages 1035-1052

  Huo, Pengfei ^a,b   Coker, David F ^a,c  

^a Boston University   (United States)

^b California Institute of Technology   (United States)

^c UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

linearized semi classical dynamics; mapping Hamiltonian; non adiabatic dynamics; quantum dynamics

Indexed keywords

ALTERNATIVE APPROACH; AVOIDED CROSSINGS; CONDENSED PHASE; CONDENSED PHASE MODEL SYSTEMS; CONICAL INTERSECTION; DYNAMICAL PHENOMENA; MAPPING HAMILTONIANS; MEAN FORCES; NON-ADIABATIC; NON-ADIABATIC DYNAMICS; PATH INTEGRAL; PHYSICAL PHENOMENA; QUANTUM DYNAMICS; QUANTUM INTERFERENCE EFFECTS; STATE-DEPENDENT FORCES;

BENCHMARKING; ENERGY TRANSFER; EXCITED STATES; HAMILTONIANS; LINEARIZATION; MAPPING; QUANTUM INTERFERENCE PHENOMENA;

DYNAMICS;

EID: 84861853312     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.684896     Document Type: Conference Paper

References (77)

1. P. Pechukas, Phys. Rev. 181, 174 (1969).
2. J.C. Tully, J. Chem. Phys. 93, 1061 (1990).
3. J.C. Tully, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by G. Ciccotti, B. Berne, and D. Coker (World Scientific, Dordrecht, 1998), p. 489.
4. J. Bader and B. Berne, J. Chem. Phys. 100, 8359 (1994).
5. B. Berne, J. Bader and P. Hanggi, J. Chem. Phys. 104, 1111 (1996).
6. S. Egorov, E. Rabani and B. Berne, J. Phys. Chem. A 103, 10978 (1999).
7. H.D. Meyer and W.H. Miller, J. Chem. Phys. 70, 3214 (1979).
8. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997).
9. M. Thoss and G. Stock, Phys. Rev. A 59, 64 (1999).
10. S. Bonella and D.F. Coker, J. Chem. Phys. 114, 7778 (2001).
11. E.A. Coronado, J. Xing and W.H. Miller, Chem. Phys. Lett. 349, 512 (2001).
12. G. Tao and W.H. Miller, J. Phys. Chem. Lett. 1, 891 (2010).
13. U. Müller and G. Stock, J. Chem. Phys. 111, 77 (1999).
14. G. Stock and M. Thoss, in Mixed quantum-classical description of the dynamics at conical intersections: Conical intersections, edited by W. Domcke, D.R. Yarkony, and H. Köppel (World Scientific, Singapore, 2003).
15. S. Bonella and D.F. Coker, J. Chem. Phys. 118, 4370 (2003).
16. S. Bonella and D.F. Coker, J. Chem. Phys. 122, 194102 (2005).
17. P. Huo and D.F. Coker, J. Chem. Phys. 135, 201101 (2011).
18. N. Ananth, C. Venkataraman and W.H. Miller, J. Chem. Phys. 127, 084114 (2007).
19. X. Sun, H. Wang and W.H. Miller, J. Chem. Phys. 109, 7064 (1998).
20. J.A. Poulsen, G. Nyman and P.J. Rossky, J. Chem. Phys. 119, 12179 (2003).
21. Q. Shi and E. Geva, J. Chem. Phys. 118, 8173 (2003).
22. J. Vanicek, Phys. Rev. E 70, 055201(R) (2004).
23. N. Ananth and T.F. Miller III, J. Chem. Phys. 133, 234103 (2010).
24. Z. Ma and D.F. Coker, J. Chem. Phys. 128, 244108 (2008).
25. U. Müller and G. Stock, J. Chem. Phys. 108, 7516 (1998).
26. E.R. Dunkel, S. Bonella and D.F. Coker, J. Chem. Phys. 129, 114106 (2008).
27. P. Huo and D.F. Coker, J. Chem. Phys. 133, 184108, (2010) (2010).
28. S. Bonella and D.F. Coker, Chem. Phys. 268, 189 (2001).
29. G. Stock, J. Chem. Phys. 103, 1561 (1995).
30. G. Stock, J. Chem. Phys. 103, 2888 (1995).
31. R. Chakraborty, P. Rebentrost and A. Aspuru-Guzik, J. Chem. Phys. 131, 184102 (2009).
32. A. Ishizaki and G.R. Fleming, Proc. Natl. Acad. Sci. 106, 17255 (2009).
33. J. Zhu, S. Kais, P. Rebentrost and A. Aspuru-Guzik, J. Phys. Chem. B. 115, 1531 (2011).
34. G. Ritschel, J. Roden, W.T. Strunz, A. Aspuru-Guzik and A. Eisfeld, J. Phys. Chem. 2, 2912 (2011).
35. A. Kelly and Y.M. Rhee, J. Phys. Chem. Lett. 2, 808 (2011).
36. J. Strümpfer and K. Schulten, J. Chem. Phys. 131, 225101 (2009).
37. X. Chen and R.J. Silbey, J. Phys. Chem. B. 115, 5499 (2011).
38. A. Ishizaki and G.R. Fleming, J. Phys. Chem. B. 115, 6227 (2011).
39. X. Chen and R.J. Silbey, J. Chem. Phys. 132, 204503 (2010).
40. P. Huo and D.F. Coker, J. Chem. Phys 136, 115102 (2012).
41. A. Ishizaki and G.R. Fleming, J. Chem. Phys. 130, 234111 (2009).
42. M. Thoss, W.H. Miller and G. Stock, J. Chem. Phys. 112, 10282 (2000).
43. S. Bonella, D. Montemayor and D.F. Coker, Proc. Natl. Acad. Sci. 102, 6715 (2005).
44. E. Martin-Fierro and E. Pollak, J. Chem. Phys. 126, 164108 (2007).
45. H. Kim, A. Nassimi and R. Kapral, J. Chem. Phys. 129, 084102 (2008).
46. A. Nassimi and R. Kapral, Can. J. Chem. 87, 880 (2009).
47. P. Huo, S. Bonella, L. Chen and D.F. Coker, Chem. Phys. 370, 87 (2010).
48. H. Wang, M. Thoss and W.H. Miller, J. Chem. Phys. 112, 47 (2000).
49. H. Wang, M. Thoss, K.L. Sorge, R. Gelabert, X. Giménez and W.H. Miller, J. Chem. Phys. 114, 2562 (2001).
50. G. Tao and W.H. Miller, J. Chem. Phys. 130, 184108 (2009).
51. Y. Volobev, M.D. Hack, M.S. Topaler and D.G. Truhlar, J. Chem. Phys. 112, 9716 (2000).
52. M.D. Hack and D.G. Truhlar, J. Phys. Chem. A. 104, 7917 (2000).
53. S. Bonella, G. Ciccotti and R. Kapral, Chem. Phys. Lett. 484, 399 (2010).
54. P. Huo and D.F. Coker, J. Phys. Chem. Lett. 2, 825 (2011).
55. H. Lee, Y.C. Cheng and G.R. Fleming, Science 316, 1462 (2007).
56. G.S. Engel, T.R. Calhoun, E.L. Read, T.-K. Ahn, T. Mancal, Y.-C. Cheng, R.E. Blankenship and G.R. Fleming, Nature 446, 782 (2007).
57. G. Panitchayangkoona, D. Hayes, K.A. Fransted, J.R. Caram, E. Harel, J. Wen, R.E. Blankenship and G.S. Engel, Proc. Natl. Acad. Sci. 107, 12766 (2010).
58. E. Collini, C.Y. Wong, K.E. Wilk, P.M.G. Curmi, P. Brumer and G.D. Scholes, Nature 463, 644 (2010).
59. A. Ishizaki and G.R. Fleming, Proc. Natl. Acad. Sci. 106, 17255 (2009).
60. J. Zhu, S. Kais, P. Rebentrost and A. Aspuru-Guzik, J. Phys. Chem. B. 115, 1531 (2011).
61. J. Moix, J. Wu, P. Huo, D.F. Coker and J. Cao, J. Phys. Chem. Lett. 2, 3045 (2011).
62. P. Huo and D.F. Coker, Partial linearized density matrix dynamics study of excitation energy transfer and charge separation in a model of photosystem II , in preparation (2012).
63. T.C Berkelbach, T.E. Markland and D.R. Reichman, J. Chem. Phys. 136, 084104 (2012).
64. J. Subotnik, J. Chem. Phys. 132, 134112 (2010).
65. W.H. Miller and C.W. McCurdy, J. Chem. Phys. 69, 5163 (1978).
66. C.W. McCurdy, H.D. Meyer and W.H. Miller, J. Chem. Phys. 70, 3177 (1979).
67. X. Sun and W.H. Miller, J. Chem. Phys. 106, 6346 (1997).
68. X. Sun, H. Wang and W.H. Miller, J. Chem. Phys. 109, 7064 (1998).
69. D.E. Makarov and N. Makri, Chem. Phys. Lett. 221, 482 (1994).
70. R. Egger and C.H. Mak, Phys. Rev. B. 50, 15210 (1994).
71. K. Thompson and N. Makri, J. Chem. Phys. 110, 1343 (1999).
72. A. Golosov and D.R. Reichman, J. Chem. Phys. 114, 1065 (2001).
73. B. Balzer, S. Dilthey, S. Hahn, M. Thoss and G. Stock, J. Chem. Phys. 119, 4204 (2003).
74. G. Stock, J. Chem. Phys. 103, 10015 (1995).
75. S. Hahn and G. Stock, J. Chem. Phys. 116, 1085 (2002).
76. I. Uspenskiy, B. Strodel and G. Stock, Chem. Phys. 329, 109 (2006).
77. P. Huo and D.F. Coker, Consistent schemes for nonadiabatic dynamics derived from partial linearized density matrix propagation, in preparation (2012).