Robust acceleration of self consistent field calculations for density functional theory

Journal of Chemical Physics

Volumn 134, Issue 13, 2011, Pages

  Baarman, K ^a   Eirola, T ^a   Havu, V ^a  

^a AALTO UNIVERSITY   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

BROYDEN; BROYDEN METHOD; ELECTRONIC DENSITY; FIXED POINT ITERATION; GENERAL PURPOSE; LARGE CLASS; PARAMETER CHOICE; RELIABLE CONVERGENCE; SECANT METHODS; SELF-CONSISTENT FIELD; SELF-CONSISTENT FIELD CALCULATIONS; SPIN TRANSFORMATION; SPIN-POLARIZED;

DENSITY FUNCTIONAL THEORY;

EID: 79954550078     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3574836     Document Type: Article

References (37)

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
2. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
3. G. Kresse and J. Furthmller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
4. Y. Saad, J. R. Chelikowsky, and S. M. Shontz, SIAM Rev. 52, 3 (2010). 10.1137/060651653
5. G. Kresse and J. Furthmller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
6. N. Marzari, D. Vanderbilt, and M. C. Payne, Phys. Rev. Lett. 79, 1337 (1997). 10.1103/PhysRevLett.79.1337
7. T. van Voorhis and M. Head-Gordon, Mol. Phys. 100, 1713 (2000). 10.1080/00268970110103642
8. E. Cancs, J. Chem. Phys. 114, 10616 (2001). 10.1063/1.1373430 (Pubitemid 32611155)
9. A. A. Mostofi, P. D. Haynes, C.-K. Skylaris, and M. C. Payne, J. Chem. Phys. 119, 8842 (2003). 10.1063/1.1613633
10. C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103 (2009). 10.1103/PhysRevB.79.241103
11. A. Edelman, T. A. Arias, and S. T. Smith, SIAM J. Matrix Anal. Appl. 20, 303 (1998). 10.1137/S0895479895290954
12. J. VandeVondele and Jrg Hutter, J. Chem. Phys. 118, 4365 (2003). 10.1063/1.1543154
13. V. Weber, J. VandeVondele, J. Hutter, and A. M. N. Niklasson, J. Chem. Phys. 128, 084113 (2008). 10.1063/1.2841077 (Pubitemid 351328688)
14. P. Pulay, Chem. Phys. Lett. 73, 393 (1980). 10.1016/0009-2614(80)80396-4
15. D. R. Bowler and M. J. Gillian, Chem. Phys. Lett. 325, 473 (2000). 10.1016/S0009-2614(00)00750-8
16. H.-r. Fang and Y. Saad, Numer. Linear Algebra Appl. 16, 197 (2009). 10.1002/nla.617
17. E. Cancs and K. Pernal, J. Chem. Phys. 128, 134108 (2008). 10.1063/1.2888550 (Pubitemid 351503034)
18. L. Qi, Oper. Res. Lett. 20, 223 (1997). 10.1016/S0167-6377(97)00012-6
19. C. G. Broyden, Math. Comput. 19, 577 (1965). 10.1090/S0025-5718-1965- 0198670-6
20. J. M. Martnez, J. Comp. Appl. Math. 124, 97 (2000). 10.1016/S0377- 0427(00)00434-9 (Pubitemid 32023374)
21. G. P. Srivastava, J. Phys. A: Math. Gen. 17, L317 (1984). 10.1088/0305-4470/17/6/002
22. D. G. Anderson, J. ACM 12, 547 (1965). 10.1145/321296.321305
23. V. Eyert, J. Comput. Phys. 124, 271 (1996). 10.1006/jcph.1996.0059 (Pubitemid 126170316)
24. J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, Phys. Rev. B 71, 035109 (2005). 10.1103/PhysRevB.71.035109 (Pubitemid 40396389)
25. J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen, H. H. Kristoffersen, M. Kuisma, A. H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. G. Moses, J. Ojanen, T. Olsen, V. Petzold, N. A. Romero, J. Stausholm, M. Strange, G. A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Hkkinen, G. K. H. Madsen, R. M. Nieminen, J. K. Nrskov, M. Puska, T. T. Rantala, J. Schitz, K. S. Thygesen, and K. W. Jacobsen, J. Phys.: Condens. Matter 22, 253202 (2010). 10.1088/0953-8984/22/25/253202
26. The latest version of GPAW can be publicly accessed and anonymously downloaded from http://wiki.fysik.dtu.dk/gpaw
27. S. R. Bahn and K. W. Jacobsen, Comput. Sci. Eng. 4, 56 (2002). 10.1109/5992.998641 (Pubitemid 34562758)
28. V. R. Saunders and I. H. Hillier, Int. J. Quantum Chem. 7, 699 (1973). 10.1002/qua.560070407
29. L. D. Marks and D. R. Luke, Phys. Rev. B 78, 075114 (2008). 10.1103/PhysRevB.78.075114
30. U. M. Yang, A family of preconditioned iterative solvers for sparse linear systems, Ph.D. thesis (University of Illinois at Urbana-Champaign, 1995).
31. T. Eirola and O. Nevanlinna, Numer. Linear algebra Appl. 121, 511 (1989). 10.1016/0024-3795(89)90719-2
32. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
33. F. Tassone, F. Mauri, and R. Car, Phys. Rev. B 50, 10561 (1994). 10.1103/PhysRevB.50.10561
34. J. F. Annett, Comput. Mater. Sci. 4, 23 (1995). 10.1016/0927-0256(94) 00013-3
35. E. H. Rubensson, E. Rudberg, and P. Saek, J. Math. Phys. 49, 032103 (2008). 10.1063/1.2884588
36. J. E. Dennis, Jr. and J. J. Moré, SIAM Rev. 19, 46 (1977). 10.1137/1019005
37. M. Kawata, C. M. Cortis, and R. A. Friesner, J. Chem. Phys. 108, 4426 (1998). 10.1063/1.475854