New propagators for quantum-classical molecular dynamics simulations

Journal of Chemical Physics

Volumn 113, Issue 3, 2000, Pages 930-935

  Jiang, Hong ^a   Zhao, Xin Sheng ^a  

^a Peking University   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTATIONAL COMPLEXITY; COMPUTER SIMULATION; EQUATIONS OF MOTION; MATHEMATICAL OPERATORS; PARTIAL DIFFERENTIAL EQUATIONS; QUANTUM THEORY;

HIGH ORDER QUANTUM PROPAGATOR; MULTIPLE TIME SCALING TECHNIQUE; QUANTUM CLASSICAL MOLECULAR DYNAMICS SIMULATION; QUANTUM WAVE PACKET PROPAGATOR; TIME INDEPENDENT LIKE SPLIT OPERATOR; TIME INDEPENDENT QUASI-HAMILTONIAN OPERATOR;

MOLECULAR DYNAMICS;

EID: 0034227021     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481873     Document Type: Article

References (34)

1. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987), and references therein.
2. A. R. Leach, Molecular Modeling: Principles and Applications (Addison-Wesley Longman Limited, London, 1996), and references therein.
3. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
4. B. Jackson, Annu. Rev. Phys. Chem. 46, 251 (1995).
5. S. A. Egorov, E. Rabani, and B. J. Berne, J. Phys. Chem. B 103, 10978 (1999), and references therein.
6. R. B. Gerber, V. Buch, and M. A. Ratner, J. Chem. Phys. 77, 3022 (1982).
7. R. B. Gerber and M. A. Ratner, Adv. Chem. Phys. 74, 97 (1988).
8. P. Jungwirth and R. B. Gerber, Chem. Rev. 99, 1583 (1999), and references therein.
9. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
10. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994).
11. S. Hammes-Schiffer, J. Phys. Chem. A 102, 10443 (1998), and references therein.
12. F. J. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
13. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 5863 (1997).
14. P. Bala, B. Lesyng, and J. A. McCammon, Chem. Phys. Lett. 219, 259 (1994).
15. P. Nettesheim, F. A. Bornemann, B. Schmidt, and C. Schutte, Chem. Phys. Lett. 256, 581 (1996).
16. F. A. Bornemann, P. Nettesheim, and C. Schrutte, J. Chem. Phys. 105, 1074 (1996).
17. J. C. Tully, Faraday Discuss. 110, 407 (1998).
18. O. V. Prezhdo and V. Kisil, Phys. Rev. A 56, 162 (1997).
19. J. L. McWhirter, J. Chem. Phys. 110, 4184 (1999).
20. R. Kapral and G. Ciccotti, J. Chem. Phys. 110, 8919 (1999).
21. U. Schmitt and J. Brickmann, Chem. Phys. 208, 45 (1996).
22. S. Reich, J. Comput. Phys. 151, 49 (1999).
23. D. Thirumalai, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 83, 230 (1985).
24. A. Garcia-Vela, R. B. Gerber, and D. G. Imre, J. Chem. Phys. 97, 7242 (1992).
25. L. Liu and H. Guo, J. Chem. Phys. 103, 7851 (1995).
26. J. Ka and S. Shin, Chem. Phys. Lett. 269, 227 (1997).
27. O. A. Sharafeddin, K. Hinsen, T. Carrington, Jr., and B. Roux, J. Comput. Chem. 18, 1760 (1997).
28. M. T. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992).
29. C. Leforestier, R. H. Bisseling, C. Cerjan, M. D. Feit, R. Friesner, A. Guldberg, A. Hammerich, G. Jolicard, W. Karrlein, H.-D. Meyer, N. Lipkin, O. Roncero, and R. Kosloff, J. Comput. Phys. 94, 59 (1991).
30. R. Kosloff, Annu. Rev. Phys. Chem. 45, 145 (1994).
31. W. S. Zhu, X. S. Zhao, and Y. Q. Tang, J. Chem. Phys. 104, 2275 (1996).
32. K. Takahashi and K. Ikeda, J. Chem. Phys. 99, 8680 (1993).
33. H. Jiang and X. S. Zhao, Chem. Phys. Lett. 319, 555 (2000).
34. W. S. Zhu and X. S. Zhao, J. Chem. Phys. 105, 9536 (1996).