Linear-scaling DFT-pseudopotential calculations on parallel computers

Computer Physics Communications

Volumn 102, Issue 1-3, 1997, Pages 1-16

  Goringe, C M ^a   Hernandez E ^b   Gillan, M J ^b   Bush, I J ^c  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b KEELE UNIVERSITY   (United Kingdom)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMIC PHYSICS; COMPUTATIONAL METHODS; PARALLEL PROCESSING SYSTEMS; SUPERCOMPUTERS;

DENSITY FUNCTIONAL THEORY (DFT); LINEAR SCALING METHOD;

NATURAL SCIENCES COMPUTING;

EID: 0031547841     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0010-4655(97)00029-5     Document Type: Article

References (45)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) B864.
2. W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) A1133.
3. R.O. Jones and O. Gunnarsson, Rev. Mod. Phys. 64 (1989) 689.
4. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64 (1993) 1045.
5. R. Car and M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471.
6. M.J. Gillan, in: Computer Simulation in Materials Science, M. Meyer and V. Pontikis, eds. (Kluwer, Dordrecht, 1991).
7. G. Galli and A. Pasquarello, in: Computer Simulation in Chemical Physics, M.P. Allen and D.J. Tildesley, eds. (Kluwer, Dordrecht, 1993).
8. L.J. Clarke, I. Štich and M.C. Payne, Comput. Phys. Commun. 72 (1992) 14.
9. W. Yang, Phys. Rev. Lett. 66 (1991) 1438.
10. W. Yang and T.S. Lee, J. Chem. Phys. 103 (1995) 5674.
11. S. Baroni and P. Giannozzi, Europhys. Lett. 17 (1992) 547.
12. F. Mauri, G. Galli and R. Car, Phys. Rev. B 47 (1993) 9973.
13. F. Mauri and G. Galli, Phys. Rev. B 50 (1994) 4316.
14. J. Kim, F. Mauri and G. Galli, Phys. Rev. B 52 (1995) 1640.
15. P. Ordejón, D.A. Drabold, M.P. Grumbach and R.M. Martin, Phys. Rev. B 48 (1993) 14646.
16. P. Ordejón, D.A. Drabold, R.M. Martin and M.P. Grumbach, Phys. Rev, B 51 (1995) 1456.
17. X.P. Li, R.W. Nunes and D. Vanderbilt, Phys. Rev. B 47 (1993) 10891.
18. R.W. Nunes and D. Vanderbilt, Phys. Rev. B 50 (1994) 17611.
19. W. Hierse and E.B. Stechel, Phys. Rev. B 50 ( 1994) 17811.
20. E.B. Stechel, A.R. Williams and P.J. Feibelman, Phys. Rev. B 49 (1994) 10088.
21. W. Kohn, Int. J. Quant. Chem. 56 (1995) 229.
22. W. Kohn, Phys. Rev. Lett. 76 (1996) 3168.
23. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) 122.
24. S. Goedecker and M. Teter, Phys. Rev. B 51 (1995) 9455.
25. P. Ordejón, E. Artacho and J.M. Soler, Phys. Rev. B 53 (1996) 10441.
26. E. Hernández and M.J. Gillan, Phys. Rev. B 51 (1995) 10157.
27. E. Hernández, M.J. Gillan and C.M. Goringe, Phys. Rev. B 53 (1996) 7147.
28. G. Galli, Current Opinion Solid State Mater. Sci. 1 (1996) 864.
29. G. Galli and F. Mauri, Phys. Rev. Lett. 73 (1994) 3471.
30. S. Itoh, P Ordejón, D.A. Drabold and R.M. Martin, Phys. Rev. B 53 (1996) 2132.
31. S. Itoh, P. Ordejón and R.M. Martin, Comput. Phys. Commun. 88 (1995) 173.
32. A. Canning, G. Galli, F. Mauri, A. De Vita and R. Car, Comput. Phys. Commun. 94 (1996) 89.
33. D.R. Bowler, M. Aoki, C.M. Goringe, A.P. Horsfield and D.G. Pettifor, Mod. Sim. Mat. Sci. Eng., in press.
34. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
35. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and F. Fiolhais, Phys. Rev. B 46 (1992) 6671.
36. J.A. White and D.M. Bird, Phys. Rev. B 50 (1994) 4954.
37. C.Z. Wang and K.M. Ho, in: Advances in Chemical Physics, Vol. XCIII, I. Prigogine and S.A. Rice, eds. (Wiley, New York, 1996).
38. O.F.. Sankey and D.J. Niklewski, Phys. Rev. B 40 (1989) 3979.
39. J.A. Majewski and P. Vogl, Phys. Rev. B 35 (1987) 9666.
40. F. Liu, Phys. Rev. B 52 (1995) 10677.
41. E. Hernández, M.J. Gillan and C.M. Goringe, Phys. Rev. B, accepted.
42. L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48 (1982) 1425.
43. R-D. King-Smith, M.C. Payne and J.S. Lin, Phys. Rev. B 44 (1991) 3063.
44. W.H. Press, S.A. Teukolsky, W.T. Vetterling and B.P. Flannery, Numerical Recipes, the Art of Scientific Computing, 2nd ed. (Cambridge Univ. Press, Cambridge, 1992).
45. E. Hernández, MJ. Gillan and C.M. Goringe, Phys. Rev. Lett., submitted.