Nonorthogonal generalized Wannier function pseudopotential plane-wave method

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 3, 2002, Pages 1-12

  Skylaris, Chris Kriton ^a   Mostofi, Arash A ^a   Haynes, Peter D ^a   Diéguez, Oswaldo ^a   Payne, Mike C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84875682344     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.035119     Document Type: Article

References (56)

1. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
2. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
3. E. Hernández and M. J. Gillan, Phys. Rev. B 51, 10 157 (1995).
4. E. I. Blount, Solid State Phys. 13, 305 (1962).
5. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997).
6. G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter, and M. Parrinello, Phys. Rev. B 61, 10 040 (2000).
7. I. Souza, R. M. Martin, N. Marzari, X. Zhao, and D. Vanderbilt, Phys. Rev. B 62, 15 505 (2000).
8. I. Souza, N. Marzari, and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002).
9. W. Kohn, Phys. Rev. 115, 809 (1959).
10. E. Hernández, M. J. Gillan, and C. M. Goringe, Phys. Rev. B 53, 7147 (1996).
11. T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000).
12. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 52, R5471 (1995).
13. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 54, 14 362 (1996).
14. J. Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec, M. B. Nardelli, K. Rapcewicz, C. Roland, and M. Wensell, Int. J. Quantum Chem. 65, 531 (1997).
15. N. A. Modine, G. Zumbach, and E. Kaxiras, Phys. Rev. B 55, 10 289 (1997).
16. I.-H. Lee, Y.-H. Kim, and R. M. Martin, Phys. Rev. B 61, 4397 (2000).
17. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994).
18. J. R. Chelikowsky, Y. Saad, S.Öğüt, I. Vasiliev, and A. Stathopoulos, Phys. Status Solidi B 217, 173 (2000).
19. J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, J.-L. Fattebert, K. Rapcewicz, C. Roland, W. G. Schmidt, and Q. Zhao, Phys. Status Solidi B 217, 685 (2000).
20. J.-L. Fattebert and J. Bernholc, Phys. Rev. B 62, 1713 (2000).
21. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
22. P. Ordejón, Phys. Status Solidi B 217, 335 (2000).
23. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys. Condens. Matter 14, 2745 (2002).
24. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler, Phys. Status Solidi B 215, 809 (1999).
25. J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B 64, 235111 (2001).
26. E. Hernández, M. J. Gillan, and C. M. Goringe, Phys. Rev. B 55, 13 485 (1997).
27. J. E. Pask, B. M. Klein, C. Y. Fong, and P. A. Sterne, Phys. Rev. B 59, 12 352 (1999).
28. J. E. Pask, B. M. Klein, P. A. Sterne, and C. Y. Fong, Comput. Phys. Commun. 135, 1 (2001).
29. S. F. Boys, Proc. R. Soc. London, Ser. A 200, 542 (1950).
30. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
31. N. Marzari, D. Vanderbilt, and M. C. Payne, Phys. Rev. Lett. 79, 1337 (1997).
32. X. P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10 891 (1993).
33. M. S. Daw, Phys. Rev. B 47, 10 895 (1993).
34. P. D. Haynes and M. C. Payne, Phys. Rev. B 59, 12 173 (1999).
35. D. R. Bowler and M. J. Gillan, Comput. Phys. Commun. 120, 95 (1999).
36. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
37. J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997).
38. C.-K. Skylaris, “Linear-Scaling Density Functional Calculations With Plane-Waves and Pseudopotentials” (unpublished results).
39. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, 2nd ed. (Cambridge University Press, Cambridge, 1994).
40. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
41. E. Artacho and L. Miláns del Bosch, Phys. Rev. A 43, 5770 (1991).
42. C. A. White, P. Maslen, M. S. Lee, and M. Head-Gordon, Chem. Phys. Lett. 276, 133 (1997).
43. C. K. Gan, P. D. Haynes, and M. C. Payne, Comput. Phys. Commun. 134, 33 (2001).
44. C.-K. Skylaris, A. A. Mostofi, P. D. Haynes, C. J. Pickard, and M. C. Payne, Comput. Phys. Commun. 140, 315 (2001).
45. A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. Lett. 69, 1982 (1992).
46. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B 47, 10 142 (1993).
47. J. Hutter (private communication).
48. A. A. Mostofi, C.-K. Skylaris, P. D. Haynes, and M. C. Payne, Comput. Phys. Commun. (to be published).
49. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
50. R. Resta, Rev. Mod. Phys. 66, 899 (1994).
51. G. Galli, Phys. Status Solidi B 217, 231 (2000).
52. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).
53. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
54. E. O. Brigham, The Fast Fourier Transform and its Applications (Prentice-Hall, Englewood Cliffs, NJ, 1988).
55. T. Hoshi, M. Arai, and T. Fujiwara, Phys. Rev. B 52, R5459 (1995).
56. A. A. Mostofi, “Analytic Kinetic Energy” (unpublished results).