Efficient recursion method for inverting an overlap matrix

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 19, 2001, Pages

  Ozaki, T ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; DIAMOND;

ACCURACY; ALGORITHM; ARTICLE; CALCULATION; ELECTRONICS; METHODOLOGY; PHYSICS;

EID: 0035891012     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.195110     Document Type: Article

References (42)

1. D G. Pettifor, Phys. Rev. Lett.63, 2480 (1989);
2. Phys. Rev. Lett.M. Aoki, 71, 3842 (1993);
3. A P. Horsfield, A M. Bratkovsky, D G. Pettifor, and M. Aoki, Phys. Rev. B53, 1656 (1996);
4. Phys. Rev. BA P. Horsfield, A M. Bratkovsky, M. Fearn, D G. Pettifor, and M. Aoki, 53, 12 694 (1996).
5. T. Ozaki, Phys. Rev. B59, 16061 (1999);
6. Phys. Rev. BT. Ozaki, M. Aoki, and D G. Pettifor, 61, 7972 (2000);
7. T. Ozaki and K. Terakura, to appear in Phys. Rev. B.
8. S. Goedecker and L. Colombo, Phys. Rev. Lett.73, 122 (1994).
9. U. Stephan and D A. Drabold, Phys. Rev. B57, 6391 (1998).
10. W. Yang, Phys. Rev. Lett.66, 1438 (1991).
11. G. Galli and M. Parrinello, Phys. Rev. Lett.69, 3547 (1992).
12. F. Mauri, G. Galli, and R. Car, Phys. Rev. B47, 9973 (1993);
13. Phys. Rev. BF. Mauri and G. Galli, 50, 4316 (1994).
14. M S. Daw, Phys. Rev. B47, 10 895 (1993).
15. X.-P. Li, R W. Nunes, and D. Vanderbilt, Phys. Rev. B47, 10 891 (1993);
16. Phys. Rev. BR W. Nunes and D. Vanderbilt, 50, 17 611 (1994).
17. A H R. Palser and D E. Manolopoulos, Phys. Rev. B58, 12 704 (1998).
18. O F. Sankey and D J. Niklewski, Phys. Rev. B40, 3979 (1989).
19. K. Kobayashi, N. Kurita, H. Kumahora, and K. Tago, Phys. Rev. B45, 11 299 (1992).
20. N. Kurita and K. Kobayashi, Comput. Chem. (Oxford)24, 351 (2000) and references therein.
21. K. Kobayashi, K. Tago, and N. Kurita, Phys. Rev. A53, 1903 (1996).
22. W. Hierse and E B. Stechel, Phys. Rev. B50, 17 811 (1994).
23. E. Hernandez and M J. Gillan, Phys. Rev. B51, 10 157 (1995).
24. P. Ordejon, E. Artacho, and J M. Soler, Phys. Rev. B53, R10 441 (1996).
25. D. Sanchez-Portal, P. Ordejon, E. Artacho, and J M. Soler, Int. J. Gen. Syst.65, 453 (1997).
26. A P. Horsfield, Phys. Rev. B56, 6594 (1997).
27. M C. Payne, M P. Teter, D C. Allan, T A. Arias, and J D. Joannopoulos, Rev. Mod. Phys.64, 1045 (1992).
28. D R. Bowler and M J. Gillan, Mol. Simul.25, 239 (2000).
29. S. Goedecker, Rev. Mod. Phys.71, 1085 (1999) and references therein.
30. A. Gibson, R. Haydock, and J P. LaFemina, Phys. Rev. B47, 9229 (1993).
31. D R. Bowler, M. Aoki, C M. Goringe, A P. Horsfield, and D G. Pettifor, Manuscr. Math.5, 199 (1997).
32. C. Lanczos, J. Res. Natl. Bur. Stand.45, 225 (1950).
33. R. Jones and M W. Lewis, Philos. Mag. B49, 95 (1984).
34. J. Inoue and Y. Ohta, J. Phys. C20, 1947 (1987).
35. R. Haydock, V. Heine, and M J. Kelly, J. Phys. C5, 2845 (1972);
36. J. Phys. CR. HaydockV. HeineM J. Kelly8, 2591 (1975);
37. R. Haydock, Solid State Phys.35, 216 (1980).
38. M. Foulkes and R. Haydock, J. Phys. C19, 6573 (1986).
39. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, 2nd ed. (Cambridge University Press, Cambridge, England, 1992), p. 49.
40. V. Pan and J. Reif (unpublished).
41. G H. Golub and C. van Loan, Matrix Computations, 2nd ed. (North Oxford Academic, Oxford, 1989).
42. F. Chatelin, Valeurs Propres de Matrices (Masson, Paris, 1988).