An ab initio parametrized interatomic force field for silica

Journal of Chemical Physics

Volumn 117, Issue 19, 2002, Pages 8898-8904

  Tangney, P ^a,b,c   Scandolo, S ^a,b,c  

^a Princeton University   (United States)

^b SISSA   (Italy)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; INTERFACIAL ENERGY; MOLECULAR DYNAMICS; POTENTIAL ENERGY; PRESSURE EFFECTS; SILICA; STRESSES; THERMAL EFFECTS;

ELECTRONIC EFFECTS; INTERATOMIC FORCE FIELD; MOLECULAR DYNAMICS SIMULATIONS; PHENOMENOLOGICAL WAY;

ATOMIC PHYSICS;

EID: 0037113106     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1513312     Document Type: Article

References (40)

1. R. J. Hemley, J. Badro, and D. M. Teter, in Physics Meets Mineralogy: Condensed-Matter Physics in Geosciences, edited by H. Aoki, Y. Syono, and R. J. Hemley (Cambridge University Press, New York, 2000), pp. 173-204.
2. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
3. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
4. P. A. Madden and M. Wilson, Chem. Soc. Rev. 25, 339 (1996)
5. P. A. Madden and M. Wilson, J. Phys.: Condens. Matter 12, A95 (2000).
6. A. J. Rowley, P. Jemmer, M. Wilson, and P.A. Madden, J. Chem. Phys. 108, 10209 (1998).
7. B. W. H. van Beest, G. J. Kramer, and R. A. van Santen, Phys. Rev. Lett. 64, 1955 (1990).
8. S. Tsuneyuki, M. Tsukada, H. Aoki, and Y. Matsui, Phys. Rev. Lett. 61, 869 (1988).
9. N. H. March and M. P. Tosi, Coulomb Liquids (Academic, New York, 1984).
10. A. Laio, S. Bernard, G. L. Chiarotti, S. Scandolo, and E. Tosatti, Science 287, 1027 (2000)
11. A. Laio, Ph.D thesis, SISSA, Trieste, 1999, available at http://www.sissa.it/cm/thesis/1999/laio.ps.gz
12. F. Ercolessi and J. B. Adams, Europhys. Lett. 26, 583 (1994).
13. P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
14. E. Demiralp, T. Cagin, and W. A. Goddard III, Phys. Rev. Lett. 82, 1708 (1999).
15. M. Wilson, P. A. Madden, M. Hemmati, and C. A. Angell, Phys. Rev. Lett. 77, 4023 (1996).
16. A. Pasquarello and R. Car, Phys. Rev. Lett. 79, 1766 (1997).
17. L. V. Woodcock, C. A. Angell, and P. Cheeseman, J. Chem. Phys. 65, 1565 (1976).
18. B. Coluzzi and P. Verrocchio, J. Chem. Phys. 116, 3789 (2002)
19. E. La Nave, H. E. Stanley, and F. Sciortino, Phys. Rev. Lett. 88, 035501 (2002)
20. J. Horbach and W. Kob, Phys. Rev. B 60, 3169 (1999).
21. M. Wilson and P. A. Madden, J. Phys.: Condens. Matter 5, 6833 (1993).
22. M. Sprik, J. Phys. Chem. 95, 2283 (1991).
23. P. Tangney and S. Scandolo, J. Chem. Phys. 116, 14 (2002).
24. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964)
25. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).
26. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
27. J. P. Perdew, Phys. Rev. B 33, 8822 (1986)
28. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
29. N. Trouillier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
30. δS was calculated relative to a roughly estimated bulk modulus of B = 30 GPa.
31. G. J. Kramer, N. P. Farragher, B. W. H. van Beest, and R. A. van Santen, Phys. Rev. B 43, 5068 (1991).
32. G. A. Gaetani, P. D. Asimow, and E. M. Stolper, Geochim. Cosmochim. Acta 61, 2499 (1998).
33. A. Trave, P. Tangney, S. Scandolo, A. Pasquarello, and R. Car (unpublished).
34. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
35. V. Swamy, S. K. Saxena, B. Sundman, and J. Zhang, J. Geophys. Res. 99, 11787 (1994).
36. D. R. Hamann, Phys. Rev. Lett. 76, 660 (1996).
37. J. L. Barrat, J. Badro, and P. Gillet, Mol. Simul. 20, 17 (1997).
38. L. Levien, C. T. Prewitt, and D. J. Weidner, Am. Mineral. 65, 920 (1980).
39. W. W. Schmal, I. P. Swainson, M. T. Dove, and A. Graeme-Barber, Z. Kristall. 201, 125 (1992).
40. L. Levien, C. T. Prewitt, and D. J. Weidner, Am. Mineral. 66, 324 (1981).