An optimized algorithm for molecular dynamics simulation of large-scale systems

Journal of Computational Physics

Volumn 124, Issue 1, 1996, Pages 85-92

  Glikman, E ^a   Kelson, I ^a   Doan, N V ^b   Tietze, H ^b  

^a TEL AVIV UNIVERSITY   (Israel)

^b SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS;

% REDUCTIONS; CPU TIME; DYNAMICS SIMULATION; LARGE-SCALE SYSTEMS; MOLECULAR-DYNAMICS CALCULATION; MULTIPLE TIME STEP; NEIGHBOR LIST; OPTIMIZED ALGORITHMS; OVERALL ACCURACIES; TIME STEP;

LARGE SCALE SYSTEMS;

EID: 0030096630     PISSN: 00219991     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcph.1996.0046     Document Type: Article

References (19)

1. 1. J. B. Gibson, A. N. Goland, M. Milgram, and G. H. Vineyard, Phys. Rev. 120, 129 (1960).
2. 2. J. P. Biersack (Ed.), Proceedings Int. Conf. On Computer Simulations of Radiation Effects in Solids, Radiat. Eff., 1993.
3. 3. T. Diaz de la Rubia and M. W. Guinan, Phys. Rev. Lett. 66, 2766 (1991).
4. 4. T. Diaz de la Rubia, A. Caro, and M. Spaczer, Phys. Rev. B 47, 11483 (1993).
5. 5. F. Gao, D. J. Bacon, Philos. Mag. A 67, 275, 289 (1992).
6. 6. A. F. Calder and D. J. Bacon, J. Nucl. Mater. 207, 25 (1993).
7. 7. H. Zhu and R. S. Averback, NIMB 83, 334 (1993).
8. 8. D.W. Heermann, Computer Simulation Methods in Theoretical Physics, 2nd ed. (Springer-Verlag, Berlin/Heidelberg/New York, 1989), p. 13.
9. 9. H. J. C. Berendsen and W. F. van Gunsteren, in Molecular Dynamics Simulation of Statistical Mechanical Systems, edited by G. Ciccotti and W. G. Hoover (North Holland, Amsterdam, 1986).
10. 10. L. Verlet, Phys. Rev. 159, 98 (1967).
11. 11. M. Creutz and A. Gocksch, Phys. Rev. Lett 63, 9 (1989).
12. 12. S. Auerbach and A. Friedman, J. Comput. Phys. 93, 189 (1991).
13. 13. S. Toxvaerd, Phys. Rev. E 50, 2271 (1994).
14. 14. M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992).
15. 15. D. M. Heynes and W. Smith, in Information Quarterly for Computer Simulation of Condensed Phases, No. 26 (Science and Engineering Research Council, Daresbury Laboratory, Daresbury, England, 1987, p. 68.
16. 16. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Univ. Press, Oxford, 1989).
17. 17. F. Rossi and N. V. Doan, Nucl. Inst. Methods Phys. Res. B 61,27 (1991).
18. 18. E. Glikman, I. Kelson, and N. V. Doan, J. Vac. Sci. Technol. A 9, 321 (1989).
19. 19. V. Rosato, M. Guillope, and B. Legrand, Philos. Mag. 35, 379 (1977).