Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations

Journal of Chemical Physics

Volumn 109, Issue 9, 1998, Pages 3308-3312

  Bates, Kevin R ^a   Daniels, Andrew D ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0009449583     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476927     Document Type: Review

References (25)

1. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
2. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
3. X.-P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
4. M. S. Daw, Phys. Rev. B 47, 10895 (1993).
5. C. H. Xu and G. E. Scuseria, Chem. Phys. Lett. 262, 219 (1996).
6. J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997).
7. A. D. Daniels, J. M. Millam, and G. E. Scuseria, J. Chem. Phys. 107, 425 (1997).
8. L. W. Wang and A. Zunger, J. Chem. Phys. 100, 2394 (1994).
9. R. N. Silver and H. Roder, Int. J. Mod. Phys. C 5, 735 (1994).
10. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994).
11. L-W Wang, Phys. Rev. B 49, 10154 (1994).
12. Y. Huang, D. J. Kouri, and D. K. Hoffman, Chem. Phys. Lett. 243, 367 (1995).
13. S. Goedecker and M. Teter, Phys. Rev. B 51, 9455 (1995).
14. D. J. Kouri, Y. Huang, and D. J. Hoffman, J. Phys. Chem. 100, 7903 (1996).
15. H. Roder, R. N. Silver, D. A. Drabold, and J. J. Dong, Phys. Rev. B 55, 15382 (1997).
16. R. Baer and M. Head-Gordon, J. Chem. Phys. 107, 10003 (1997).
17. C.-H. Xu, C. Z. Wang, C. T. Chan, and K. M. Ho, J. Phys.: Condens. Matter 4, 6047 (1992).
18. S-Y. Qiu, C. Z. Wang, K. M. Ho, and C. T. Chan, J. Phys.: Condens. Matter 6, 9153 (1994).
19. C. M. Goringe, D. R. Bowler, and E. Hernandez, Rep. Prog. Phys. 60, 1447 (1997).
20. S. Pissanetsky, Sparse Matrix Technology (Academic, New York, 1984).
21. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
22. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran, 2nd ed. (Cambridge University Press, Cambridge, 1992).
23. B. N. Bartlett, The Symmetric Eigenvalue Problem (Prentice-Hall, Englewood Cliffs, 1980).
24. S. Goedecker, Rev. Mod. Phys. (submitted).
25. J. C. Burant, M. J. Frisch, and G. E. Scuseria, J. Chem. Phys. 105, 8969 (1996).