Real-space grid implementation of the projector augmented wave method

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 3, 2005, Pages

  Mortensen, J J ^a   Hansen, L B ^a   Jacobsen, K W ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; BERYLLIUM; CARBON; CHLORINE; FLUORINE; HYDROGEN; LITHIUM; NITROGEN; OXYGEN; PHOSPHORUS; SILICON;

ALGORITHM; ARTICLE; ATOM; CALCULATION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; MATHEMATICAL ANALYSIS; MOLECULE; POISSON DISTRIBUTION; WAVEFORM;

EID: 15444377222     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.035109     Document Type: Article

References (57)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B 50, 11355 (1994).
4. A. P. Seitsonen, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 51, 14057 (1995).
5. T. Hoshi, M. Arai, and T. Fujiwara, Phys. Rev. B 52, R5459 (1995).
6. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 54, 14362 (1996).
7. 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).
8. F. Ancilotto, P. Blandin, and F. Toigo, Phys. Rev. B 59, 7868 (1999).
9. J. Bernholc, E. L. Briggs, C. Bungaro, M. B. Nardelli, J.-L. Fattebert, K. Rapcewicz, C. Roland, W. G. Schmidt, and Q. Zhao, Phys. Status Solidi A 217, 685 (2000).
10. T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000).
11. J. Wang and T. L. Beck, J. Chem. Phys. 112, 9223 (2000).
12. M. Heiskanen, T. Torsti, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 63, 245106 (2001).
13. U. V. Waghmare, H. Kim, I. J. Park, N. Modine, P. Maragakis, and E. Kaxiras, Comput. Phys. Commun. 137, 341 (2001).
14. H. Takahashi, T. Hori, T. Wakabayashi, and T. Nitta, J. Phys. Chem. 105, 4351 (2001).
15. M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. 151, 60 (2003).
16. R. Schmid, J. Comput. Chem. 25, 799 (2004).
17. F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta, Comput. Phys. Commun. 140, 303 (2001).
18. Y. Liu, D. A. Yarne, and M. E. Tuckerman, Phys. Rev. B 68, 125110 (2003).
19. A. Brandt, Math. Comput. 31, 333 (1977).
20. A. A. Mostofi, C.-K. Skylaris, P. D. Haynes, and M. C. Payne, Comput. Phys. Commun. 147, 788 (2002).
21. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
22. S. Goedecker, M. Boulet, and T. Deutsch, Comput. Phys. Commun. 154, 105 (2003).
23. P. E. Blöchl, J. Chem. Phys. 103, 7422 (1995).
24. G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. 110, 2810 (1999).
25. D. Vanderbilt, Phys. Rev. B 41, R7892 (1990).
26. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B 47, 10142 (1992).
27. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
28. P. E. Blöchl, C. J. Forst, and J. Schimpl, Bull. Mater. Sci. 26, 33 (2003).
29. N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zeng, Phys. Rev. B 55, 2005 (1997).
30. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
31. M. Valiev and J. H. Weare, J. Phys. Chem. 103, 10588 (1999).
32. A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews, Comput. Phys. Commun. 135, 348 (2001).
33. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
34. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
35. D. M. Wood and A. Zunger, J. Phys. A 18, 1343 (1985).
36. J. Fliege and U. Maier, IMA J. Numer. Anal. 19, 317 (1999); http://www.mathematik.uni-dortmund.ae/lsx/research/projects/fliege/nodes/nodes. html.
37. Although we find this method to be the simplest for GGA functionals, this is probably the most complicated part of the code.
38. Y. C. Zheng and J. E. Almlöf, J. Mol. Struct. 388, 277 (1996).
39. C. Berghold, J. Hutter, and M. Parrinello, Theor. Chem. Acc. 99, 344 (1998).
40. T. Ono and K. Hirose, Phys. Rev. Lett. 82, 5016 (1999).
41. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
42. T. Korhonen, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 54, 15016 (1996).
43. J. A. White and D. M. Bird, Phys. Rev. B 50, 4954 (R) (1994).
44. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
45. F. W. Kutzler and G. S. Painter, Phys. Rev. Lett. 59, 1285 (1987).
46. S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999).
47. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
48. I. P. Daykov, T. A. Arias, and T. D. Engeness, Phys. Rev. Lett. 90, 216402 (2003).
49. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
50. S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. 4, 56 (2002).
51. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
52. The Dacapo code is freely available at http://www.fysik.dtu.dk/campos.
53. There are 2897 complex plane-wave coefficients, but only half of the coefficients need to be stored, because the wave function can be chosen as real.
54. N. Troullier, J. R. Chelikowsky, and Y. Saad, Solid State Commun. 93, 225 (1995).
55. The code is written in the Python and C++ programming languages, and is freely available at http://www.fysik.dtu.dk/campos/gridpaw.
56. G. P. Kerker, Phys. Rev. B 23, 3082 (1981).
57. S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986).