Reduced density matrix hybrid approach: An efficient and accurate method for adiabatic and non-adiabatic quantum dynamics

Journal of Chemical Physics

Volumn 136, Issue 3, 2012, Pages

  Berkelbach, Timothy C ^a   Reichman, David R ^a   Markland, Thomas E ^b  

^a Columbia University ^*  (United States)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMBINED METHOD; COMPOSITE METHOD; EHRENFEST DYNAMICS; HYBRID APPROACH; HYBRID METHODOLOGIES; INTERMEDIATE REGIMES; NON-ADIABATIC; QUANTUM DYNAMICS; REDUCED-DENSITY MATRIX; SYSTEM-BATH COUPLING; SYSTEMS ENVIRONMENT;

DYNAMICS; QUANTUM THEORY; REAL TIME SYSTEMS; SPIN DYNAMICS;

QUANTUM EFFICIENCY;

ALGORITHM; ARTICLE; QUANTUM THEORY;

ALGORITHMS; QUANTUM THEORY;

EID: 84856485728     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3671372     Document Type: Article

References (44)

1. U. Weiss, Quantum Dissipative Systems (World Scientific, Singapore, 2008).
2. A. Nitzan, Chemical Dynamics in Condensed Phases (Oxford University Press, New York, 2006).
3. J. C. Tully, Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, G. Ciccotti, and, D. F. Coker, (World Scientific, Singapore, 1998).
4. G. Stock, J. Chem. Phys. 103, 1561 (1995). 10.1063/1.469778
5. P. Pechukas, Phys. Rev. 181, 174 (1969). 10.1103/PhysRev.181.174
6. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
7. W. H. Miller, J. Phys. Chem. A 105, 2942 (2001). 10.1021/jp003712k (Pubitemid 35373060)
8. W. H. Miller, J. Phys. Chem. A 113, 1405 (2009). 10.1021/jp809907p
9. Q. Shi and E. Geva, J. Chem. Phys. 118, 8173 (2003). 10.1063/1.1564814
10. J. A. Poulsen, G. Nyman, and P. J. Rossky, J. Chem. Phys. 119, 12179 (2003). 10.1063/1.1626631
11. S. Bonella and D. F. Coker, J. Chem. Phys. 122, 194102 (2005). 10.1063/1.1896948 (Pubitemid 40914299)
12. E. R. Dunkel, S. Bonella, and D. F. Coker, J. Chem. Phys. 129, 114106 (2008). 10.1063/1.2976441
13. H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979). 10.1063/1.437910
14. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997). 10.1103/PhysRevLett.78.578
15. M. Thoss and G. Stock, Phys. Rev. A 59, 64 (1999). 10.1103/PhysRevA.59.64
16. F. Bloch, Phys. Rev. 105, 1206 (1957). 10.1103/PhysRev.105.1206
17. A. G. Redfield, Adv. Magn. Reson. 1, 1 (1965).
18. H.-P. Breuer and F. Petruccione, The Theory of Open Quantum Systems (Oxford University Press, New York, 2002).
19. A. J. Leggett, S. Chakravarty, A. T. Dorsey, M. P. A. Fisher, A. Garg, and W. Zwerger, Rev. Mod. Phys. 59, 1 (1987). 10.1103/RevModPhys.59.1
20. T. Frster, Discuss. Faraday Soc. 27, 7 (1953).
21. C. H. Mak and D. Chandler, Phys. Rev. A 41, 5709 (1989). 10.1103/PhysRevA.41.5709
22. C. H. Mak and D. Chandler, Phys. Rev. A 44, 2352 (1991). 10.1103/PhysRevA.44.2352
23. R. Egger and C. H. Mak, Phys. Rev. B 50, 15210 (1994). 10.1103/PhysRevB.50.15210
24. N. Makri, Chem. Phys. Lett. 193, 435 (1992). 10.1016/0009-2614(92)85654-S
25. D. E. Makarov and N. Makri, Chem. Phys. Lett. 221, 482 (1994). 10.1016/0009-2614(94)00275-4
26. N. Makri and D. E. Makarov, J. Chem. Phys. 102, 4600 (1995). 10.1063/1.469508
27. N. Makri and D. E. Makarov, J. Chem. Phys. 102, 4611 (1995). 10.1063/1.469509
28. E. Sim and N. Makri, Chem. Phys. Lett. 221, 482 (1996). 10.1016/0009-2614(94)00275-4
29. E. Sim and N. Makri, Comput. Phys. Commun. 99, 335 (1997). 10.1016/S0010-4655(96)00130-0
30. H. Wang, M. Thoss, and W. H. Miller, J. Chem. Phys. 115, 2979 (2001). 10.1063/1.1385561 (Pubitemid 32796739)
31. M. Thoss, H. Wang, and W. H. Miller, J. Chem. Phys. 115, 2991 (2001). 10.1063/1.1385562 (Pubitemid 32796740)
32. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990). 10.1016/0009-2614(90)87014-I
33. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992). 10.1063/1.463007
34. M. H. Beck, A. Jackle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000). 10.1016/S0370-1573(99)00047-2
35. H. Wang and M. Thoss, J. Chem. Phys. 119, 1289 (2003). 10.1063/1.1580111
36. K. A. Velizhanin and H. Wang, J. Chem. Phys. 131, 094109 (2009). 10.1063/1.3213435
37. R. Kapral, Annu. Rev. Phys. Chem. 57, 129 (2006). 10.1146/annurev. physchem.57.032905.104702
38. R. Grunwald, A. Kelly, and R. Kapral, Energy Transfer Dynamics in Biomaterial Systems, edited by, I. Burghardt, V. May, D. A. Micha, and, E. R. Bittner, (Springer-Verlag, Berlin, 2009).
39. A. A. Golosov, R. A. Friesner, and P. Pechukas, J. Chem. Phys. 112, 2095 (2000). 10.1063/1.480888
40. A. A. Golosov, R. A. Friesner, and P. Pechukas, J. Chem. Phys. 110, 138 (1999). 10.1063/1.478130 (Pubitemid 129708035)
41. G. Stock and U. Mller, J. Chem. Phys. 111, 65 (1999). 10.1063/1.479254
42. U. Mller and G. Stock, J. Chem. Phys. 111, 77 (1999). 10.1063/1.479255
43. I. A. Goychuk, E. G. Petrov, and V. May, Phys. Rev. E 52, 2392 (1995). 10.1103/PhysRevE.52.2392
44. A. A. Golosov and D. R. Reichman, J. Chem. Phys. 114, 1065 (2000). 10.1063/1.1332812