Basis functions for linear-scaling first-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 55, Issue 20, 1997, Pages 13485-13493

  Hernandez E ^a   Gillan, M ^a   Goringe, C ^b  

^a KEELE UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042006421     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.55.13485     Document Type: Article

References (47)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
3. M.J. Gillan, in Computer Simulation in Materials Science, edited by M. Meyer and V. Pontikis (Kluwer, Dordrecht, 1991).
4. G. Galli and A. Pasquarello, in Computer Simulation in Chemical Physics, edited by M.P. Allen and D.J. Tildesley (Kluwer, Dordrecht, 1993).
5. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1993).
6. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
7. W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
8. W. Yang, J. Mol. Str. (Theochem) 255, 461 (1992).
9. C. Lee and W. Yang, J. Chem. Phys. 96, 2408 (1992).
10. J.-P. Lu and W. Yang, Phys. Rev. B 49, 11 421 (1994).
11. W. Yang and T.S. Lee, J. Chem. Phys. 103, 5674 (1995).
12. S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992).
13. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
14. F. Mauri, G. Galli and R. Car, Phys. Rev. B 47, 9973 (1993).
15. F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994).
16. J. Kim, F. Mauri and G. Galli, Phys. Rev. B 52, 1640 (1995).
17. P. Ordejón, D.A. Drabold, M.P. Grumbach and R.M. Martin, Phys. Rev. B 48, 14 646 (1993).
18. P. Ordejón, D.A. Drabold, R.M. Martin and M.P. Grumbach, Phys. Rev. B 51, 1456 (1995).
19. X.P. Li, R.W. Nunes and D. Vanderbilt, Phys. Rev. B 47, 10 891 (1993).
20. R.W. Nunes and D. Vanderbilt, Phys. Rev. B 50, 17 611 (1994).
21. W. Hierse and E.B. Stechel, Phys. Rev. B 50, 17 811 (1994).
22. E. Hernández and M.J. Gillan, Phys. Rev. B 51, 10 157 (1995).
23. E. Hernández, M.J. Gillan and C.M. Goringe, Phys. Rev. B 53, 7147 (1996).
24. P. Ordejón, E. Artacho and J.M. Soler, Phys. Rev. B 53, 10 441 (1996).
25. J.R. Chelikowsky, N. Troullier and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994).
26. X. Jing, N. Troullier, D. Dean, N. Binggeli, J.R. Chelikowsky, K. Wu and Y. Saad, Phys. Rev. B 50, 12 234 (1994).
27. J.R. Chelikowsky, N. Troullier, K. Wu and Y. Saad, Phys. Rev. B 50, 11 355 (1994).
28. F. Gygi, Europhys. Lett. 19, 617 (1992).
29. F. Gygi, Phys. Rev. B 48, 11 692 (1993).
30. F. Gygi, Phys. Rev. B 51, 11 190 (1995).
31. A.P. Seitsonen, M.J. Puska and R.M. Nieminen, Phys. Rev. B 51, 14 057 (1995).
32. D.R. Hamann, Phys. Rev. B 51, 7337 (1995).
33. D.R. Hamann, Phys. Rev. B 51, 9508 (1995).
34. E.L. Briggs, D.J. Sullivan and J. Bernholc, Phys. Rev. B 52, 5471 (1995).
35. K. Cho, T.A. Arias, J.D. Joannopoulos and P.K. Lam, Phys. Rev. Lett. 71, 1808 (1993).
36. C.C. Chen, H.P. Chang and C.S. Hsue, Chem. Phys. Lett. 217, 486 (1994).
37. J.P. Modisette, P. Nordlander, J.L. Kinsley and B.R. Johnson, Chem. Phys. Lett. 250, 485 (1996).
38. S.Q. Wei and M.Y. Chou, Phys. Rev. Lett. 76, 2650 (1996).
39. See, e.g., P.M. Prenter, Splines and Variational Methods (Wiley, New York, 1975).
40. E. Tsuchida and M. Tsukada, Phys. Rev. B 52, 5573 (1995).
41. E. Tsuchida and M. Tsukada, Phys. Rev. B 54, 7602 (1996).
42. L.L. Schumaker, Spline Functions: Basic Theory (Wiley, New York, 1981).
43. J.A. Appelbaum and D.R. Hamann, Phys. Rev. B 8, 1777 (1973).
44. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
45. L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
46. W.H. Press, S.A. Teukolsky, W.T. Vetterling, and B.P. Flannery, Numerical Recipes: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, 1992).
47. G.P. Kerker, J. Phys. C 13, L189 (1980).