Symplectic integration of classical trajectories: A case study

Journal of Physical Chemistry A

Volumn 102, Issue 47, 1998, Pages 9399-9404

  Schlier, Ch ^a   Seiter, A ^a  

^a UNIVERSITY OF FREIBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001687149     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981664m     Document Type: Article

References (26)

1. Truhlar, D. G.; Muckerman, J. T. In Atom-Molecule Collision Theory; Bernstein, R. B., Ed.; Plenum: New York, 1979.
2. Porter, R. N.; Raff, L. M. In Dynamics of Molecular Collisions, Part B; Miller, W. H., Ed.; Plenum: New York, 1976.
3. Car, R.; Parinello, M. Phys. Rev. Lett. 1985, 55, 478.
4. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334.
5. Teloy, E. To be submitted for publication.
6. Sanz-Serna, J. M.; Calvo, M. P. Numerical Hamiltonian Problems; Chapman & Hall: London, 1994.
7. Hairer, E.; Nørsett, S. P.; Wanner, G. Solving Ordinary Differential Equations, 2nd ed.; Springer: Berlin, 1993.
8. Brewer, M. L.; Hulme, J. S.; Manolopoulos, D. E. J. Chem. Phys. 1997, 106, 4832.
9. Ishida, H.; Nagai, Y.; Kidera, A. Chem. Phys. Lett. 1998, 282, 115.
10. Gray, S. K.; Noid, D. W.; Sumpter, G. J. Chem. Phys. 1994, 101, 4062.
11. Yoshida, H. Phys. Lett. A 1990, 150, 262.
12. Okunbor, D. I.; Skeel, R. D. J. Comput. Appl. Math. 1994, 51, 375.
13. McLachlan, R. I. SIAM J. Sci. Comput. 1995, 16, 151.
14. 15 which has been popular for some time.
15. Gear, C. W. Numerical Initial Value Problems in Ordinary Differential Equations; Prentice Hall: Englewood Cliffs, NJ, 1971.
16. Brass, O. Diploma Thesis, Universität Freiburg, 1981; unpublished.
17. Preston, R. K.; Tully, J. C. J. Chem. Phys. 1971, 54, 4297.
18. Schlier, Ch.; Vix, U. Chem. Phys.1985, 95, 401.
19. Berblinger, M.; Schlier, Ch. J. Chem. Phys. 1994, 101, 4750.
20. QP increases the computing time relative to DP by a factor of about 6 on IBM R6000 machines and by about 22 on DEC and SIG machines. This is still too much for trajectory calculations, when one wants to run a million or so trajectories.
21. Gerlich, D.; Nowotny, U.; Schlier, Ch.; Teloy, E. Chem. Phys. 1980, 47, 245.
22. Brass, O.; Schlier, Ch. J. Chem. Phys.1988, 88, 936.
23. Rage, T.; Neumaier, A.; Schlier, Ch. Phys. Rev. E 1994, 50, 2682.
24. Bennetin, G.; Casartelli, M.; Galgani, L.; Giorgilli, A.; Strelcyn, J. M. Nuovo Cimento Soc. Ital. Fis. 1978, 44B, 183; 1979, 50B, 211.
25. Bennetin, G.; Casartelli, M.; Galgani, L.; Giorgilli, A.; Strelcyn, J. M. Nuovo Cimento Soc. Ital. Fis. 1978, 44B, 183; 1979, 50B, 211.
26. Grebogi, C.; Hammel, S. M.; Yorke, J. A.; Sauer, T. Phys. Rev. Lett. 1990, 65, 1527.