First-principles calculation of transport coefficients

Physical Review Letters

Volumn 81, Issue 23, 1998, Pages 5161-5164

  Alfè, Dario ^a   Gillan, Michael J ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b KEELE UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000938814     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.81.5161     Document Type: Article

References (32)

1. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985).
2. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
3. D. Vanderbilt, Phys. Rev. B, 41, 7892 (1990).
4. S. G. Louie, S. Froyen and M. L. Cohen, Phys. Rev. B, 26, 1738 (1982).
5. G. Kresse and J. Furthmüller, Phys. Rev. B, 54, 11 169 (1996).
6. G. Kresse and J. Furthmüller, Comput. Mater. Sci., 6, 15 (1996).
7. G. Kresse and J. Hafner, J. Phys. Condens. Matter, 6, 8245 (1994).
8. P. Pulay, Chem. Phys. Lett., 73, 393 (1980).
9. D. Alfè and M. J. Gillan, Phys. Rev. B, 58, 8248 (1998).
10. S. Nosé, Mol. Phys., 52, 255 (1984).
11. S. Nosé, J. Chem. Phys., 81, 511 (1984).
12. G. A. de Wijs, G. Kresse and M. J. Gillan, Phys. Rev. B, 57, 8223 (1998).
13. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett., 45, 566 (1980).
14. J. P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981).
15. P. L. Silvestrelli, A. Alavi and M. Parrinello, Phys. Rev. B, 55, 15 515 (1997).
16. L. Verlet, Phys. Rev., 159, 98 (1967).
17. D. R. Lide (CRC Press, New York, 1997), 78th ed.
18. M. Shimoji and T. Itami, Atomic Transport in Liquid Metals (Trans Tech Publications, Aedermannsdorf, 1986).
19. M. Schoen and C. Hoheisel, Mol. Phys., 56, 653 (1985).
20. T. J. Usselmann, Am. J. Sci., 275, 278 (1975).
21. T. J. Usselmann, Am. J. Sci., 275, 291 (1975).
22. D. M. Sherman, Earth Planet. Sci. Lett., 132, 87 (1995).
23. R. A. Secco in Mineral Physics and Crystallography: A Handbook of Physical Constants
24. T. J. Ahrens (American Geophysical Union, Washington, DC, 1995).
25. L. Vočadlo, G. A. de Wijs, G. Kresse, M. J. Gillan and G. D. Price, Faraday Discuss., 106, 205 (1997).
26. G. A. de Wijs, G. Kresse, L. Vočadlo, D. Dobson, D. Alfè, M. J. Gillan and G. D. Price, Nature (London), 392, 805 (1998).
27. A. M. Dziewonski and D. L. Anderson, Phys. Earth Planet. Inter., 25, 297 (1981).
28. T. J. Ahrens, J. Geophys. Res., 89, 6041 (1984).
29. Y. Wang and J. Perdew, Phys. Rev. B, 44, 13 298 (1991).
30. G. A. Glatzmaier and P. H. Roberts, Nature (London), 377, 203 (1995).
31. R. T. Merril and P. L. McFadden, J. Geophys. Res., 100, 317 (1995).
32. P. Melchior, The Physics of the Earth’s Core (Pergamon Press, Oxford, 1986).