Multidomain decomposition approach to large-scale electronic structure calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 4, 2010, Pages

  Varga, K ^a  

^a VANDERBILT UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954828268     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.045109     Document Type: Article

References (50)

1. P. Ordejon, D. A. Drabold, M. P. Grumbach, and R. M. Martin, Phys. Rev. B 48, 14646 (1993). 10.1103/PhysRevB.48.14646
2. P. Ordejon, D. A. Drabold, R. M. Martin, and M. P. Grumbach, Phys. Rev. B 51, 1456 (1995). 10.1103/PhysRevB.51.1456
3. P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996). 10.1103/PhysRevB.53.R10441
4. F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994). 10.1103/PhysRevB.50. 4316
5. J. Kim, F. Mauri, and G. Galli, Phys. Rev. B 52, 1640 (1995). 10.1103/PhysRevB.52.1640
6. X. P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993). 10.1103/PhysRevB.47.10891
7. M. S. Daw, Phys. Rev. B 47, 10895 (1993). 10.1103/PhysRevB.47.10895
8. R. W. Nunes and D. Vanderbilt, Phys. Rev. B 50, 17611 (1994). 10.1103/PhysRevB.50.17611
9. A. A. Mostofi, P. D. Haynes, C. Skylaris, and M. C. Payne, J. Chem. Phys. 119, 8842 (2003). 10.1063/1.1613633
10. J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997). 10.1063/1.473579
11. A. D. Daniels, J. M. Millam, and G. E. Scuseria, J. Chem. Phys. 107, 425 (1997). 10.1063/1.474404
12. A. D. Daniels and G. E. Scuseria, J. Chem. Phys. 110, 1321 (1999). 10.1063/1.478008
13. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999). 10.1021/jp990629s
14. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996). 10.1103/PhysRevLett.76.3168
15. R. Baer and M. Head-Gordon, Phys. Rev. Lett. 79, 3962 (1997). 10.1103/PhysRevLett.79.3962
16. S. Goedecker and M. Teter, Phys. Rev. B 51, 9455 (1995). 10.1103/PhysRevB.51.9455
17. R. Baer and M. Head-Gordon, Phys. Rev. B 58, 15296 (1998). 10.1103/PhysRevB.58.15296
18. D. R. Bowler, T. Miyazaki, and M. J. Gillan, J. Phys.:Condens. Matter 14, 2781 (2002) 10.1088/0953-8984/14/11/303
19. O. F. Sankey, D. A. Drabold, and A. Gibson, Phys. Rev. B 50, 1376 (1994). 10.1103/PhysRevB.50.1376
20. W. Yang, J. Mol. Struct.: THEOCHEM 255, 461 (1992). 10.1016/0166-1280(92) 85024-F
21. M. Barrault, E. Cances, W. W. Hager, and C. Le Bris, J. Comput. Phys. 222, 86 (2007). 10.1016/j.jcp.2006.06.049
22. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993). 10.1103/PhysRevB.47.9973
23. C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, and M. C. Payne, Phys. Status Solidi B 243, 973 (2006). 10.1002/pssb.200541328 (Pubitemid 43633037)
24. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994). 10.1103/PhysRevLett.73.122
25. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999). 10.1103/RevModPhys.71.1085
26. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 52, R5471 (1995). 10.1103/PhysRevB.52.R5471
27. M. Heiskanen, T. Torsti, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 63, 245106 (2001). 10.1103/PhysRevB.63.245106
28. I. H. Lee, Y. H. Kim, and R. M. Martin, Phys. Rev. B 61, 4397 (2000). 10.1103/PhysRevB.61.4397
29. Y. Saad, A. Stathopoulos, J. Chelikowsky, K. Wu, and S. Ogut, BIT 36, 563 (1996). 10.1007/BF01731934
30. C. J. Garcia-Cervera, J. Lu, and W. E, Commun. Math. Sci. 5, 999 (2007).
31. Y. Zhou, Y. Saad, M. L. Tiago, and J. R. Chelikowsky, J. Comput. Phys. 219, 172 (2006). 10.1016/j.jcp.2006.03.017 (Pubitemid 44615400)
32. S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992). 10.1209/0295-5075/17/6/012
33. T. Ozaki, Phys. Rev. B 74, 245101 (2006). 10.1103/PhysRevB.74.245101 (Pubitemid 44866693)
34. J. P. Boyd, Chebyshev and Fourier Spectral Methods (Dover, New York, 2001).
35. William H. Press, Numerical Recipes in Fortran 77 (Cambridge University Press, Cambridge, England, 1992)
36. K. Varga, Z. Zhang, and S. T. Pantelides, Phys. Rev. Lett. 93, 176403 (2004). 10.1103/PhysRevLett.93.176403
37. Templates for the Solution of Algebraic Eigenvalue Problems: A Practical Guide, edited by, Z. Bai,,, J. Demmel,,, J. Dongarra,,, A. Ruhe,, and, H. van der Vorst, (SIAM, Philadelphia, 2000).
38. A. Canning, L. W. Wang, A. Williamson, and A. Zunger, J. Comput. Phys. 160, 29 (2000). 10.1006/jcph.2000.6440
39. E. R. Davidson, J. Comput. Phys. 17, 87 (1975). 10.1016/0021-9991(75) 90065-0
40. G. H. Golub and C. Van Loan, Matrix Computations (The John Hopkins University Press, Baltimore, 1989).
41. A. Knyazev, SIAM J. Sci. Comput. (USA) 23, 517 (2001). 10.1137/S1064827500366124
42. R. B. Morgan, J. Comput. Phys. 89, 241 (1990). 10.1016/0021-9991(90) 90124-J
43. B. N. Parlett, The Symmetric Eigenvalue Problem (Prentice Hall, Englewood Cliffs, 1980).
44. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). 10.1103/RevModPhys.64.1045
45. Y. Saad, Numerical Methods for Large Eigenvalue Problems, Algorithms and Architectures for Advanced Scientific Computing (Manchester University Press, Manchester, UK 1992).
46. G. L. G. Sleijpen and H. A. Van der Vorst, SIAM J. Matrix Anal. Appl. 17, 401 (1996). 10.1137/S0895479894270427
47. K. Varga and S. T. Pantelides, Phys. Rev. Lett. 98, 076804 (2007). 10.1103/PhysRevLett.98.076804
48. J. A. Driscoll and K. Varga, Phys. Rev. B 78, 245118 (2008). 10.1103/PhysRevB.78.245118
49. S. Qiao, G. Liu, and W. Xu, "Block Lanczos Tridiagonalization of Complex Symmetric Matrices," in Advanced Signal Processing Algorithms, Architectures, and Implementations XV, edited by, Franklin T. Luk, [Proc. SPIE 5910, 285 (2005)].
50. N. J. Higham, Linear Algebra Appl. 287, 181 (1999). 10.1016/S0024- 3795(98)10074-5