Classical trajectory-based approaches to solving the quantum Liouville equation

International Journal of Quantum Chemistry

Volumn 90, Issue 4-5, 2002, Pages 1348-1360

  Delhalle, Joseph ^a   Fripiat, Joseph G ^a   Harris, Frank E ^b,c  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF UTAH   (United States)

^c UNIVERSITY OF FLORIDA   (United States)

Author keywords

Classical molecular dynamics; Classical trajectory ensembles; Liouville equation; Nonadiabatic dynamics; Phase space; Tunneling

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; ELECTRON TRANSITIONS; ELECTRON TUNNELING; ENERGY GAP; HAMILTONIANS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; PROBLEM SOLVING;

CLASSICAL TRAJECTORY ENSEMBLES; NONADIABATIC DYNAMICS;

QUANTUM THEORY;

EID: 0037112141     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10377     Document Type: Conference Paper

References (34)

1. Schatz, G.C.; Ratner, M.A. Quantum Mechanics in Chemistry; Prentice-Hall: Englewood Cliffs, NJ, 1993.
2. Born, M.; Huang, K. Dynamical Theory of Crystal Lattices; Oxford University Press: Oxford, UK, 1954.
3. Allen, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Clarendon Press: Oxford, UK, 1987.
4. Lam, K.S.; George, T.F. In: Child, M.S., Ed. Semiclassical Methods in Molecular Scattering and Spectroscopy; Reidel: Dordrecht, The Netherlands, 1980.
5. Takahashi, K. Prog Theor Phys 1989, 98 (suppl.), 109.
6. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: Oxford, UK, 1995.
7. Lee, H.W. Phys Rep 1995, 259, 147.
8. Wigner, E.P. Phys Rev 1932, 40, 749.
9. Goldstein, H. Classical Mechanics, 2nd ed.; Addison-Wesley: Reading, MA, 1980.
10. McQuarrie, D.A. Statistical Mechanics; HarperCollins: New York, 1976.
11. Fang, J.Y.; Martens, C.C. J Chem Phys 1997, 106, 4918.
12. Donoso, A.; Martens, C.C. J Phys Chem A 1998, 102, 4291.
13. Donoso, A.; Martens, C.C. J Chem Phys 2000, 112, 3980.
14. Donoso, A.; Martens, C.C. J Chem Phys 2000, 112, 7345.
15. Kapral, R.; Ciccotti, G. J Chem Phys 1999, 110, 8919.
16. Nielsen, S.; Kapral, R.; Ciccotti, G. J Chem Phys 2000, 112, 6543.
17. Wan, C.C.; Schofield, J. J Chem Phys 2000, 113, 7047.
18. Wan, C.C.; Schofield, J. J Chem Phys 2002, 116, 494.
19. Kosloff, R. Annu Rev Phys Chem 1994, 45, 145.
20. Tully, J.C.; Preston, R.K. J Chem Phys 1971, 55, 562.
21. Tully, J.C. J Chem Phys 1990, 93, 1061.
22. Tully, J.C. In: Thompson, D.L., Ed. Modern Methods for Multidimensional Dynamics Computation in Chemistry; World Scientific: Singapore, 1998.
23. Donoso, A.; Martens, C.C. Phys Rev Lett 2002, 87, 223202.
24. Zheng, Y.; Donoso, A.; Martens, C.C. (unpublished) 2002.
25. de Broglie, L. C R Acad Sci Paris 1926, 183, 447.
26. Madelung, E. Z Phys 1926, 40, 322.
27. Bohm, D. Phys Rev 1952, 85, 166.
28. Bohm, D. Phys Rev 1952, 85, 180.
29. Zurek, W.H.; Wheeler, J.A. Eds. Quantum Theory and Measurement; Princeton University Press, Princeton, NJ, 1983.
30. Dey, B.K.; Askar, A.; Rabitz, H. J Chem Phys 1998, 109, 8770.
31. Loperore, C.L.; Wyatt, R.E. Phys Rev Lett 1999, 82, 5190.
32. Burant, J.C.; Tully, J.C. J Chem Phys 2000, 112, 6097.
33. Bittner, E.R.; Wyatt, R.E. J Chem Phys 2000, 113, 8888.
34. Gindensperger, E.; Meier, C.; Beswick, J.A. J Chem Phys 2000, 113, 9369.