A many-body interatomic potential for ionic systems: Application to MgO

Journal of Chemical Physics

Volumn 119, Issue 18, 2003, Pages 9673-9685

  Tangney, R ^a,b   Scandolo, S ^a,b  

^a SISSA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CRYSTALLINE MATERIALS; ELECTRON ENERGY LEVELS; EQUATIONS OF STATE; IONS; MAGNESIA; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PHONONS; PRESSURE EFFECTS; PROBABILITY DENSITY FUNCTION; THERMAL EFFECTS;

DENSITY FUNCTIONAL THEORY; MANY-BODY INTERATOMIC POTENTIAL; POTENTIAL ENERGY SURFACE; SHORT-RANGE REPULSION ENERGY; SHORT-RANGE REPULSIVE INTERACTION;

MOLECULAR DYNAMICS;

EID: 0345529904     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1609980     Document Type: Article

References (45)

1. M. J. L. Sangster and M. Dixon, Adv. Phys. 23, 247 (1976).
2. A. M. Stoneham and J. H. Harding, Annu. Rev. Phys. Chem. 37, 53 (1986).
3. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
4. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
5. A. Trave, P. Tangney, S. Scandolo, A. Pasquarello, and R. Car, Phys. Rev. Lett. 89, 245504 (2002).
6. A. Trave, Ph.D. thesis, University of Geneva (2001).
7. P. Tangney and S. Scandolo, J. Chem. Phys. 117, 8898 (2002).
8. P. Tangney, Ph.D thesis, SISSA, Trieste (2002).
9. F. Ercolessi and J. B. Adams, Europhys. Lett. 26, 583 (1994).
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 to download at http://www.sissa.it/cm/thesis/1999/laio.ps.gz
12. A. Aguado, L. Bernasconi, and P. A. Madden, Chem. Phys. Lett. 356, 437 (2002).
13. Averages are taken over a large number of sample configurations that have not been used in the optimization of parameters.
14. U. Schröder, Solid State Commun. 4, 347 (1966).
15. M. Wilson, P. A. Madden, N. C. Pyper, and J. H. Harding, J. Chem. Phys. 104, 8068 (1996).
16. A. Rowley, P. Jemmer, M. Wilson, and P. A. Madden, J. Chem. Phys. 108, 10209 (1998).
17. L. L. Boyer, M. J. Mehl, J. L. Feldman, J. R. Hardy, J. W. Flocken, and C. Y. Fong, Phys. Rev. Lett. 54, 1940 (1985).
18. T. S. Duffy, R. J. Hemley, and H.-K. Mao, Phys. Rev. Lett. 74, 1371 (1995).
19. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964)
20. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).
21. M. Hemmati and C. A. Angell, in Physics Meets Mineralogy, edited by H. Aoki, Y. Syono, and R. J. Hemley (Cambridge University Press, Cambridge, 2000), p. 325.
22. G. Urbain, Y. Bottinga, and P. Richet, Geochim. Cosmochim. Acta 46, 1061 (1982).
23. This statement is true for an ab initio calculation with specified approximations. Pseudopotentials, basis sets, sampling techniques and exchange-correlation functionals must all be specified.
24. S. Kirkpatrick, C. D. Gelatt, and M. P. Vecchi, Science 220, 671 (1983).
25. W. H. Press, W. T. Vetterling, B. P. Flannery, and S. A. Teukolsky, Numerical Recipes in Fortran 77 and Fortran 90: The Art of Scientific and Parallel Computing, 2nd ed. (Cambridge University Press, Cambridge, 1996).
26. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
27. J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
28. J. Ihm, A. Zunger, and M. L. Cohen, J. Phys. C 4, 4409 (1979).
29. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
30. N. Trouiller and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
31. B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Phys. Rev. B 61, 8793 (2000).
32. M. Wilson and P. A. Madden, J. Phys.: Condens. Matter 5, 2687 (1993)
33. M. Wilson and P. A. Madden, J. Phys.: Condens. Matter 6, A151 (1994).
34. M. Born and J. E. Mayer, Z. Phys. 75, 1 (1932).
35. M. Matsui, J. Chem. Phys. 108, 3304 (1998).
36. P. Tangney and S. Scandolo, J. Chem. Phys. 116, 14 (2002).
37. N. A. Marks, M. W. Finnis, J. H. Harding, and N. C. Pyper, J. Chem. Phys. 114, 4406 (2001).
38. We use a much higher plane wave cutoff and this may become increasingly relevant at high pressures. We also sample the Brillouin zone in a different way.
39. D. Chandler, Introduction to Modern Statistical Mechanics (Oxford University Press, Cambridge, 1987), Chap. 8.
40. M. Wilson, B. J. Costa-Cabral, and P. A. Madden, J. Phys. Chem. 100, 1227 (1996).
41. M. J. L. Sangster, J. Phys. Chem. Solids 34, 355 (1973).
42. K. T. Tang and J. P. Toennies, J. Chem. Phys. 80, 3727 (1984).
43. C. S. Zha, H. K. Mao, and R. J. Hemley, Proc. Natl. Acad. Sci. U.S.A. 97, 13494 (2000).
44. O. L. Anderson and K. Zou, J. Phys. Chem. Ref. Data 19, 69 (1990).
45. G. Fiquet, P. Richtet, and G. Montagnac, Phys. Chem. Miner. 103, 27 (1999).