Achieving partial decoherence in surface hopping through phase correction

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Shenvi, Neil ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATIVE ALGORITHMS; COMPUTATIONAL COSTS; COMPUTATIONAL STUDIES; DECOHERENCE; MODEL PROBLEMS; NON-ADIABATIC PROCESS; PHASE CORRECTIONS; SURFACE HOPPING;

MACHINERY; QUANTUM THEORY;

ALGORITHMS;

EID: 84871242493     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4746407     Document Type: Article

References (31)

1. N. Shenvi, J. E. Subotnik, and W. Yang, J. Chem. Phys. 135, 024101 (2011). 10.1063/1.3603447
2. H. Nienhaus, H. S. Bergh, A. Majumdar, W. H. Weinberg, and E. W. McFarland, Phys. Rev. Lett. 82, 446 (1999). 10.1103/PhysRevLett.82.446
3. B. Gergen, H. Nienhaus, W. H. Weinberg, and E. W. McFarland, Science 294, 2521 (2001). 10.1126/science.1066134
4. J. Y. Park and G. A. Somorjai, Chem. Phys. Chem. 7, 1409 (2006). 10.1002/cphc.200600056
5. Y. Huang, C. Rettner, D. J. Auerbach, and A. M. Wodtke, Science 290, 111 (2000). 10.1126/science.290.5489.111
6. M. Ben-Nun and T. J. Martínez, J. Chem. Phys. 108, 7244 (1998). 10.1063/1.476142
7. T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. 100, 7884 (1996). 10.1021/jp953105a
8. R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999). 10.1063/1.478811
9. A. Donoso and C. C. Martens, J. Chem. Phys. 112, 3980 (2000). 10.1063/1.480948
10. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997). 10.1103/PhysRevLett.78.578
11. M. Thoss, W. H. Miller, and G. Stock, J. Chem. Phys. 112, 10282 (2000). 10.1063/1.481668
12. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
13. J. C. Tully, Int. J. Quantum Chem. 40, 299 (1991). 10.1002/qua.560400830
14. A. W. Jasper, S. Nangia, C. Zhu, and D. G. Truhlar, Acc. Chem. Res. 39, 101 (2006). 10.1021/ar040206v
15. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994). 10.1063/1.467455
16. J.-Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 106, 8442 (1997). 10.1063/1.473903
17. S. Hammes-Schiffer, Acc. Chem. Res. 34, 273 (2001). 10.1021/ar9901117
18. N. Shenvi, S. Roy, and J. C. Tully, J. Chem. Phys. 130, 174107 (2009). 10.1063/1.3125436
19. N. Shenvi, S. Roy, and J. C. Tully, Science 326, 829 (2009). 10.1126/science.1179240
20. A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, J. Chem. Phys. 116, 5424 (2002). 10.1063/1.1453404
21. B. R. Landry and J. E. Subotnik, J. Chem. Phys. 135, 191101 (2011). 10.1063/1.3663870
22. E. R. Bittner and P. J. Rossky, J. Chem. Phys. 103, 8130 (1995). 10.1063/1.470177
23. B. J. Schwartz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, J. Chem. Phys. 104, 5942 (1996). 10.1063/1.471326
24. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 1097, 825 (1997). 10.1063/1.474382
25. J.-Y. Fang and S. Hammes-Schiffer, J. Phys. Chem. A 103, 9399 (1999). 10.1021/jp991602b
26. C. Zhu, S. Nangia, S. Nangia, and D. G. Truhlar, J. Chem. Phys. 121, 7658 (2004). 10.1063/1.1793991
27. G. Granucci and M. Persico, J. Chem. Phys. 126, 134114 (2007). 10.1063/1.2715585
28. G. Granucci, M. Persico, and A. Zoccante, J. Chem. Phys. 133, 134111 (2010). 10.1063/1.3489004
29. J. E. Subotnik and N. Shenvi, J. Chem. Phys. 134, 024105 (2011). 10.1063/1.3506779
30. N. Shenvi, J. E. Subotnik, and W. Yang, J. Chem. Phys. 134, 144102 (2011). 10.1063/1.3575588
31. J. E. Subotnik and N. Shenvi, J. Chem. Phys. 134, 244114 (2011). 10.1063/1.3603448