Ab initio molecular dynamics applied to the dynamics of liquid metals and to the metal-non-metal transition

Journal of Non-Crystalline Solids

Volumn 205-207, Issue 2, 1996, Pages 833-840

  Kresse, G ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS ALLOYS; ELECTRON TRANSITIONS; MOLECULAR DYNAMICS;

AB INITIO MOLECULAR DYNAMICS; PLANE WAVE BASIC SET;

LIQUID METALS;

EID: 0030566032     PISSN: 00223093     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3093(96)00314-6     Document Type: Article

References (41)

1. W. Kohn and L. Sham, Phys. Rev. 140 (1965) A1133.
2. R.P. Feynman, Phys. Rev. 56 (1939) 340.
3. R. Car and M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471.
4. G. Kresse and J. Hafner, Phys. Rev. B47 (1993) RC 558.
5. G. Kresse, J. Non-Cryst. Solids 192&193 (1995) 222.
6. G. Kresse and J. Hafner, Phys. Rev. B48 (1993) 13115.
7. G. Kresse and J. Hafner, Phys. Rev. B49 (1994) 14251.
8. I. Stich, R. Car and M. Parrinello, Phys. Rev. Lett. 63 (1989) 2240; Phys. Rev. B44 (1991) 4262.
9. I. Stich, R. Car and M. Parrinello, Phys. Rev. Lett. 63 (1989) 2240; Phys. Rev. B44 (1991) 4262.
10. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045.
11. G. Pastore, E. Smargiassi and F. Buda, Phys. Rev. A44 (1991) 6334.
12. S. Blügel, PhD thesis, RWTH Aachen (1988).
13. D.D. Johnson, Phys. Rev. B38 (1988) 12087.
14. P. Pulay, Chem. Phys. Lett. 73 (1980) 393.
15. D.M. Wood and A. Zunger, J. Phys. A (1985) 1343.
16. G. Kresse, thesis, Technische Universiät Wien (1993) unpublished; G. Kresse and J. Furthmüller, to be published in Comput. Mater. Sci.
17. G. Kresse, thesis, Technische Universiät Wien (1993) unpublished; G. Kresse and J. Furthmüller, to be published in Comput. Mater. Sci.
18. M. Weinert and J.W. Davenport, Phys. Rev. B 45 (1992) 13709; R.M. Wentzcovitch, J. Martins and P.B. Allen, Phys. Rev B45 (1992) 11372.
19. M. Weinert and J.W. Davenport, Phys. Rev. B 45 (1992) 13709; R.M. Wentzcovitch, J. Martins and P.B. Allen, Phys. Rev B45 (1992) 11372.
20. G.B. Bachelet, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43 (1982) 1494.
21. D. Vanderbilt, Phys. Rev. B41 (1990) 7892.
22. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6 (1994) 8245.
23. S. Nosé, J. Chem. Phys. 81 (1984) 511.
24. Y. Waseda, The Structure of Non-Crystalline Materials, Liquids and Amorphous Solids (McGraw-Hill, New York, 1981).
25. H. Ruppersberg and H. Egger, J. Chem. Phys. 63 (1975) 4095.
26. J.S. Murday and R.M. Cotts, Z. Naturforsch. 26a (1971) 85.
27. W.H. Press, B.P. Flannery, S.A. Teukolsky and W.T. Vetterling, Numerical Recipes: The Art of Scientific Computing (Cambridge University, Cambridge, 1986).
28. R.W. Ohse, Handbook of Thermodynamic and Transport Properties of Alkali Metals (Blackwell Scientific, Oxford, 1985).
29. G. Nowotny and G. Kahl, these Proceedings, p. 855.
30. K. Tamura and S. Hosokawa, J. Non-Cryst. Solids 156-158 (1993) 646.
31. H. Uchtmann and F. Hensel, Phys. Lett. 53A (1975) 239.
32. G. Schönherr, R.W. Schmutzler and F. Hensel, Philos. Mag. 40 (1979) 411.
33. W.W. Warren Jr. and F. Hensel, Phys. Rev. B26 (1982) 5980; U. El-Hanany and W.W. Warren Jr., Phys. Rev. Lett. 34 (1975) 1276; N.F. Mott, Philos. Mag. 26 (1972) 505.
34. W.W. Warren Jr. and F. Hensel, Phys. Rev. B26 (1982) 5980; U. El-Hanany and W.W. Warren Jr., Phys. Rev. Lett. 34 (1975) 1276; N.F. Mott, Philos. Mag. 26 (1972) 505.
35. W.W. Warren Jr. and F. Hensel, Phys. Rev. B26 (1982) 5980; U. El-Hanany and W.W. Warren Jr., Phys. Rev. Lett. 34 (1975) 1276; N.F. Mott, Philos. Mag. 26 (1972) 505.
36. N.F. Mott, Adv. Phys. 16 (1968) 49.
37. M.H. Cohen and J. Jortner, Phys. Rev. Lett. 30 (1973) 699.
38. L.A. Turkevich and M.H. Cohen, J. Non-Cryst. Solids 61&62 (1984) 13.
39. R.N. Bhatt and T.M. Rice, Phys. Rev. B20 (1979) 466.
40. M. Yao, W. Hayami and H. Endo, J. Non-Cryst. Solids 117&118 (1990) 473.
41. L.F. Mattheiss and W.W. Warren Jr., Phys. Rev. B16 (1977) 624 and references therein.