Large-scale electronic structure calculations using linear scaling methods

Physica Status Solidi (B) Basic Research

Volumn 217, Issue 1, 2000, Pages 231-249

  Galli, G ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033632938     PISSN: 03701972     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3951(200001)217:1<231::AID-PSSB231>3.0.CO;2-I     Document Type: Article

References (76)

1. P. HOHENBERG and W. KOHN, Phys. Rev. B8 136, 64 (1964).
2. W. KOHN and L. J. SHAM, Phys. Rev. A1 140, 133 (1965).
3. For a review see, e.g., R. HAYDOCK, in: Solid State Physics, Vol. 35, Academic Press, New York 1980 (p. 215), V. HEINE, in: Solid State Physics, Vol. 35, Academic Press, New York 1980 (p. 1).
4. For a review see, e.g., R. HAYDOCK, in: Solid State Physics, Vol. 35, Academic Press, New York 1980 (p. 215), V. HEINE, in: Solid State Physics, Vol. 35, Academic Press, New York 1980 (p. 1).
5. For a review see, e.g., M. C. PAYNE, M. P. TETER, D. C. ALLAN, T. A. ARIAS, and J. D. JOANNOPOIILOS, Rev. Mod. Phys. 64, 1045 (1993). G. GALLI and A. PASQUARELLO, in: Computer Simulation in Chemical Physics, Eds. M.P. ALLEN and D.J. TILDESLEY, Kluwer Academic Publ., Dordrecht 1993 (p. 261).
6. For a review see, e.g., M. C. PAYNE, M. P. TETER, D. C. ALLAN, T. A. ARIAS, and J. D. JOANNOPOIILOS, Rev. Mod. Phys. 64, 1045 (1993). G. GALLI and A. PASQUARELLO, in: Computer Simulation in Chemical Physics, Eds. M.P. ALLEN and D.J. TILDESLEY, Kluwer Academic Publ., Dordrecht 1993 (p. 261).
7. A recent review can be found in G. GALLI, Current Opinion in Solid State and Materials Science 1, 864 (1996).
8. S. GOEDECKER, Rev. Mod. Phys. (1999), to appear.
9. W. YANG, Phys. Rev. Lett. 66, 1438 (1991).
10. S. BARONI and P. GIANNOZZI, Europhys. Lett. 17, 547 (1991).
11. G. GALLI and M. PARRINELLO, Phys. Rev. Lett. 69, 3547 (1992).
12. W.-L. WANG and M. TETER, Phys. Rev. B 46, 12798 (1992).
13. F. MAURI, G. GALLI, and R. CAR, Phys. Rev. B 47, 9973 (1993).
14. P. ORDEJÓN, D. DRABOLD, M. GRUNBACH, and R. MARTIN, Phys. Rev. B 48, 14646 (1993).
15. W. KOHN, Chem. Phys. Lett. 208, 167 (1993).
16. X.-P. LI, R. NUNES, and D. VANDERBILT, Phys. Rev. B 47, 10891 (1993).
17. M. S. DAW, Phys. Rev. B 47, 10895 (1993).
18. A. D. DRABOLD and O. SANKEY, Phys. Rev. Lett. 70, 3631 (1993).
19. M. AOKI, Phys. Rev. Lett. 71, 3842 (1993).
20. W. HIERSE and E.B. STECHEL, Phys. Rev. B 50, 17811 (1994).
21. F. MAURI and G. GALLI, Phys. Rev. B 50, 4316 (1994).
22. S. GOEDECKER and L. COLOMBO, Phys. Rev. Lett. 73, 122 (1994).
23. P. ORDEJÓN, D. DRABOLD, R. MARTIN, and M. GRUNBACH, Phys. Rev. B 51, 1456 (1995).
24. J. KIM, F. MAURI, and G. GALLI, Phys. Rev. B 52, 1640 (1995).
25. Y. WANG, G. M. STOCKS, W.A. SHELTON, D. M. C. NICHOLSON, Z. SZOTEK, and W. M. TEMMERMAN, Phys. Rev. Lett. 75, 2867 (1995).
26. W. YANG and T.S. LEE, J. Chem. Phys. 103, 5674 (1995).
27. E. HERNANDEZ and M.J. GILLAN, Phys. Rev. B 51, 10157 (1995). E. HERNANDEZ, M.J. GILLAN, and C.M. GORINGE, Phys. Rev. B 53, 7147 (1996).
28. E. HERNANDEZ and M.J. GILLAN, Phys. Rev. B 51, 10157 (1995). E. HERNANDEZ, M.J. GILLAN, and C.M. GORINGE, Phys. Rev. B 53, 7147 (1996).
29. W. KOHN, Phys. Rev. Lett. 76, 3168 (1996).
30. T.S. LEE, D.M. YORK, and W. YANG, J. Chem. Phys. 105, 2744 (1996).
31. S. L. DIXON and K. M. JR. MERZ, J. Chem. Phys. 104, 6643 (1996).
32. M. FOLEY and P. A. MADDEN, Phys. Rev. B 53, 10589 (1996), and references therein.
33. Y. A. WANG, N. GOVIND, and E. CARTER, Phys. Rev. B 58, 13465 (1998).
34. E. HERNANDEZ, M. J. GILLAN, and C. M. GORINGE, Phys. Rev. B 55, 13485 (1997).
35. P. ORDEJÓN, E. ARTACHO, and J. M. SOLER, Phys. Rev. B 53, R10441 (1996).
36. P. D. HAYNES and M. C. PAYNE, Phys. Rev. B 59, 12173 (1999).
37. M. CHALLACOMBE, J. Chem. Phys. 110, 2332 (1999).
38. D. BOWLER and M. J. GILLAN, Comput. Phys. Commun.; in press.
39. R. BAER and M. HEAD-GORDON, Phys. Rev. Lett. 79, 3962 (1997).
40. A. CANNING, G. GALLI, and J. KIM, Phys. Rev. Lett. 78, 4442 (1997). J. KIM, G. GALLI, J. WILKINS, and A. CANNING, J. Chem. Phys. 108, 2631 (1998).
41. A. CANNING, G. GALLI, and J. KIM, Phys. Rev. Lett. 78, 4442 (1997). J. KIM, G. GALLI, J. WILKINS, and A. CANNING, J. Chem. Phys. 108, 2631 (1998).
42. G. GALLI, Comp. Mater. Sci. 12, 242 (1998).
43. J. KIM, J. W. WILKINS, F. S. KHAN, and A. CANNING, Phys. Rev. B 55, 16186 (19997).
44. J. BENNETTO, R. W. NUNES, and D. VANDERBILT, Phys. Rev. Lett. 79, 245 (1997).
45. A. P. HORSFIELD, D. R. BOWLER, C. M. GORRINGE, D. G. PETTIFOR, and M. AOKI, Mater. Res. Soc. Symp. Proc. 491, 417 (1998).
46. D. G. PETTIFOR, Clarendon Press, Oxford 1995.
47. R. CAR and M. PARRINELLO, Phys. Rev. Lett. 55, 2471 (1985).
48. R. MCWEENY, Rev. Mod. Phys. 32, 335 (1960).
49. P. LÖWDIN, J. Chem. Phys. 18, 365 (1950).
50. R.W. NUNES and D. VANDERBILT, Phys. Rev. B 50, 17611 (1994).
51. W. KOHN, Phys. Rev. 115, 809 (1959).
52. W. KOHN, Phys. Rev. B 7, 4388 (1973).
53. P. W. ANDERSON, Phys. Rev. Lett. 21, 13 (1968). D. BULLET, in: Solid State Physics, Vol. 35, Academic Press, New York 1980 (p. 173).
54. P. W. ANDERSON, Phys. Rev. Lett. 21, 13 (1968). D. BULLET, in: Solid State Physics, Vol. 35, Academic Press, New York 1980 (p. 173).
55. R. W. NUNES and D. VANDERBILT, Phys. Rev. Lett. 73, 712 (1994). A. DAL CORSO and F. MAURI, Phys. Rev. B 50, 5756 (1994).
56. R. W. NUNES and D. VANDERBILT, Phys. Rev. Lett. 73, 712 (1994). A. DAL CORSO and F. MAURI, Phys. Rev. B 50, 5756 (1994).
57. S.-Y. QIU, C.Z. WANG, and C.T. CHAN, J. Phys.: Condensed Matter 6, 9153 (1994).
58. G. GALLI and F. MAURI, Phys. Rev. Lett. 73, 3471 (1994).
59. P. ORDEJON, D. A. DRABOLD, R. M. MARTIN, and S. ITO, Phys. Rev. Lett. 75, 1324 (1995).
60. S. ITO, P. ORDEJON, and R. M. MARTIN, Phys. Rev. B 53, 2132 (1996).
61. R. W. NUNES, J. BENNETTO, and D. VANDERBILT, Phys. Rev. Lett. 77, 1516 (1996).
62. J. KIM, J. W. WILKINS, and F. S. KHAN, Phys. Rev. B 55, 16186 (1997).
63. S. ITO, P. ORDEJÓN, and R. M. MARTIN, Comput. Phys. Commun. 88, 173 (1995).
64. A. CANNING, G. GALLI, F. MAURI, A. DE VITA, and R. CAR, Comput. Phys. Commun. 94, 89 (1996).
65. M. STKRNBERG, G. GALLI, and T. FRAUENHEIM, Comput. Phys. Commun. 118, 200 (1999).
66. R. HAERLE, G. GALLI, and A. BALDERESCHI, Appl. Phys. Lett. (1999), in press.
67. D. BOWLER and M. J. GILLAN, Comput. Phys. Commun. 112, 103 (1998).
68. J.-L. FATTEBERT and J. BERNHOLC, Bull. Amer. Phys. Soc. 44, 1341 (1999). J.-L. FATTEBERT, private communication.
69. J.-L. FATTEBERT and J. BERNHOLC, Bull. Amer. Phys. Soc. 44, 1341 (1999). J.-L. FATTEBERT, private communication.
70. M. C. STRAIN, G. E. SCUSERIA, and M. J. FRISCH, Science 271, 51 (1996).
71. W. H. ADAMS, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962). R. PAUNCZ and M. COHEN, Adv. Atom. Mol. Phys. 7, 97 (1971).
72. W. H. ADAMS, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962). R. PAUNCZ and M. COHEN, Adv. Atom. Mol. Phys. 7, 97 (1971).
73. W. H. ADAMS, J. Chem. Phys. 34, 89 (1961); 37, 2009 (1962). R. PAUNCZ and M. COHEN, Adv. Atom. Mol. Phys. 7, 97 (1971).
74. J. D. WEEKS, P. W. ANDERSON, and A. G. H. DAVIDSON, J. Chem. Phys. 58, 1388 (1973).
75. G. GALLI, J. KIM, A. CANNING, and R. HAERLE, see [41] (p. 425).
76. K. A. MÄDER, L.-W. WANG, and A. ZUNGER, Phys. Rev. Lett. 74, 2555 (1995), and references therein.