Accelerated molecular dynamics with the bond-boost method

Journal of Chemical Physics

Volumn 119, Issue 12, 2003, Pages 6210-6216

  Miron, Radu A ^a   Fichthorn, Kristen A ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; COMPUTER SIMULATION; COPPER; SURFACE PROPERTIES;

BOND LENGTH;

MOLECULAR DYNAMICS;

EID: 0142090170     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1603722     Document Type: Article

References (18)

1. P. Hänggi, P. Talkner, and M. Borkovec, Rev. Mod. Phys. 62, 251 (1990).
2. E. K. Grimmelmann, J. C. Tully, and E. Helfand, J. Chem. Phys. 74, 5300 (1981).
3. A. F. Voter, J. Chem. Phys. 106, 11 (1997).
4. A. F. Voter, Phys. Rev. Lett. 78, 3908 (1997).
5. M. M. Steiner, P.-A. Genilloud, and J. W. Wilkins, Phys. Rev. B 57, 10236 (1998).
6. S. Pal and K. A. Fichthorn, Chem. Eng. J. 74, 77 (1999).
7. J.-C. Wang, S. Pal, and K. A. Fichthorn, Phys. Rev. B 63, 085403 (2001).
8. M. R. Sørensen and A. F. Voter, J. Chem. Phys. 112, 9599 (2000).
9. F. Montalenti, M. R. Sørensen, and A. F. Voter, Phys. Rev. Lett. 87, 126101 (2001).
10. G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999).
11. G. Henkelman and H. Jónsson, Mater. Res. Soc. Symp. Proc. 677, AA8.1.1 (2001).
12. G. Henkelman and H. Jónsson, J. Chem. Phys. 115, 9657 (2001).
13. A. F. Voter, F. Montalenti, and T. C. Germann, Annu. Rev. Mater. Res. 32, 321 (2002).
14. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in C: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, 1992).
15. S. M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B 33, 7983 (1986).
16. G. Boisvert and L. J. Lewis, Phys. Rev. B 56, 7643 (1997).
17. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
18. R. A. Miron and K. A. Fichthorn, J. Chem. Phys. 115, 8742 (2001).