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Decoherent histories and nonadiabatic quantum molecular dynamics simulations

J. Chem. Phys. 107, 8611 (1997); doi:10.1063/1.475013

Issue Date: 22 November 1997

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Eric R. Bittner
Department of Chemistry, University of Houston, Houston, Texas 77204

Peter J. Rossky
Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712
The role of quantum coherence loss in mixed quantum-classical dynamical systems is explored in the context of the theory of quantum decoherence introduced recently by Bittner and Rossky [J. Chem. Phys. 103, 8130 (1995)]. This theory, which is based upon the consistent histories interpretation of quantum mechanics, introduces decoherence in the quantum subsystem by carefully considering the relevant time and length scales over which one must consider the effects of phase interference between alternative histories of the classical subsystem. Such alternative histories are an integral part of any quantum-classical computational scheme which employs transitions between discrete quantum states; consequently, the coherences between alternative histories have a profound effect on the transition probability between quantum states. In this paper, we review the Bittner–Rossky theory and detail a computational algorithm suitable for large-scale quantum molecular dynamics simulations which implements this theory. Application of the algorithm towards the relaxation of a photoexcited aqueous electron compare well to previous estimates of the excited state survival time as well as to the experimental measurements. ©1997 American Institute of Physics.
History: Received 2 April 1997; accepted 20 August 1997
Permalink: http://link.aip.org/link/?JCPSA6/107/8611/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • 02.60.-x
    Mathematical methods in physics Numerical approximation and analysis
  • 03.65.-w
    Classical and quantum physics: mechanics and fields Quantum mechanics
  • YEAR: 1996-97

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (47)
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  1. Many of the underlying concepts and "philosophical" underpinnings of the "Consistant Histories" interpretation of quantum mechanics are presented at an approachable level by R. Omnès, in The Interpretation of Quantum Mechanics (Princeton University Press, Princeton, NJ, 1994).
  2. E. R. Bittner and P. J. Rossky, J. Chem. Phys. 103, 8130 (1995).
  3. R. B. Griffiths, J. Stat. Phys. 36, 219 (1984).
  4. R. Omnès, J. Stat. Phys. 53, 893 (1988).
  5. R. Omnès, Ann. Phys. 201, 354 (1989).
  6. M. Gell-Mann and J. B. Hartle, "Quantum Mechanics in the Light of Quantum Cosmology," in Complexity, Entropy and the Physics of Information, edited by W. H. Zurek (Addison-Wesley, Redwood City, CA, 1990).
  7. M. Gell-Mann and J. B. Hartle, Phys. Rev. D 47, 3345 (1993).
  8. M. Gell-Mann and J. Hartle, Equivalent Sets of Histories and Multiple Quasiclassical Domains, LANL preprint: gr-qc:940413 (1994).
  9. S. Schreckenberg, J. Math. Phys. 36, 4735 (1996).
  10. F. Dowker and A. Kent, On the Consistent Histories Approach to Quantum Mechanics, LANL preprint: gr-qc/9412067 (1994).
  11. L. Doósi, N. Gisin, J. Halliwell, and I. C. Percival, Phys. Rev. Lett. 74, 203 (1995).
  12. B. J. Schwartz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, J. Chem. Phys. 104, 5942 (1994).
  13. E. R. Bittner, B. J. Schwartz, and P. J. Rossky, J. Mol. Struct. Theochem 368, 2233 (1996).
  14. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 5863 (1997).
  15. A. Migus, Y. Gauduel, J. L. Martin, and A. Antonetti, Phys. Rev. Lett. 58, 1559 (1987).
  16. J. C. Alfano, P. K. Walhout, Y. Kimura, and P. F. Barbara, J. Chem. Phys. 98, 5996 (1993).
  17. Y. Kimura, J. C. Alfano, P. K. Walhout, and P. F. Barbara, J. Phys. Chem. 98, 3450 (1994).
  18. J. C. Alfano, P. K. Walhout, Y. Kimura, and P. F. Barbara, J. Chem. Phys. 98, 5996 (1993).
  19. P. J. Rossky, J. Opt. Soc. Am. B 7, 1727 (1990).
  20. F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
  21. F. Webster, J. Schnitker, M. S. Friedrichs, R. Friesner, and P. Rossky, Phys. Rev. Lett. 66, 3172 (1991).
  22. P. J. Rossky, B. J. Schwartz, and W. S. Sheu, "Electronic Relaxation Dynamics in Solution," in Ultrafast Phenomena IX, edited by P. F. Barbara, W. H. Knox, G. A. Mourou, and A. H. Zewail, volume 60 of Springer Series in Chemical Physics (Spinger, Berlin, 1994), p. 53.
  23. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6902 (1994).
  24. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 101, 6917 (1994).
  25. J. Tully and R. Preston, J. Chem. Phys. 55, 562 (1971).
  26. J. Tully, "Nonadiabatic Processes in Molecular Collisions," in Dynamics on Molecular Collisions, Part B, edited by W. Miller (Plenum, New York, 1976), p. 217.
  27. D. Coker, "Computer Simulation of Nonadiabatic Dynamics in Condensed Systems," in Computer Simulation in Chemical Physics, edited by M. Allen and D. Tildesley (Kluwer Academic, Dordrecht, 1993), p. 315–377.
  28. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
  29. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
  30. L. Xiao and D. Coker, J. Chem. Phys. 100, 8646 (1994).
  31. L. Xiao and D. F. Coker, J. Chem. Phys. 102, 496 (1995).
  32. B. Space and D. Coker, J. Chem. Phys. 94, 1976 (1991).
  33. B. Space and D. Coker, J. Chem. Phys. 96, 652 (1992).
  34. A. O. Calderia and A. J. Leggett, Phys. Rev. Lett. 46, 211 (1981).
  35. A. J. Leggett, S. Chakravarty, A. T. Dorsey, M. P. A. Fisher, A. Garg, and W. Zwerger, Rev. Mod. Phys. 59, 1 (1987).
  36. A. G. Redfield, Adv. Magn. Reson. 1, 1 (1965).
  37. A. Abragam, The Principles of Nuclear Magnitism (Oxford University Press, London, 1961).
  38. J. M. Jean, R. A. Friesner, and G. R. Fleming, J. Chem. Phys. 96, 5827 (1992).
  39. J. M. Jean, J. Chem. Phys. 101, 10464 (1994).
  40. J. M. Jean, J. Chem. Phys. 103, 2092 (1995).
  41. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, New York, 1995).
  42. T. H. Murphrey and P. J. Rossky, J. Chem. Phys. 99, 515 (1993).
  43. B. J. Schwartz and P. J. Rossky, J. Mol. Liquids 65/66, 23 (1995).
  44. K. Toukan and A. Rahman, Phys. Rev. B 31, 2643 (1985).
  45. P. J. Rossky and J. Schnitker, J. Chem. Phys. 86, 3462 (1987).
  46. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University Press, New York, 1987).
  47. B. J. Schwartz and P. J. Rossky, J. Chem. Phys. 105, 6997 (1996).

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