Real-space multigrid solution of electrostatics problems and the kohn-sham equations

International Journal of Quantum Chemistry

Volumn 65, Issue 5, 1997, Pages 477-486

  Beck, Thomas L ^a  

^a UNIVERSITY OF CINCINNATI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001725405     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)65:5<477::AID-QUA12>3.0.CO;2-0     Document Type: Article

References (41)

1. A. D. Becke, J. Chem. Phys. 76, 6037 (1982).
2. J. Bernholc, J.-Y. Yi, and D. J. Sullivan, Faraday Discuss. 92, 217 (1991).
3. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 52, R5471 (1995).
4. E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B 54, 14362 (1996).
5. J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B 50, 11355 (1994).
6. F. Gygi and G. Galli, Phys. Rev. B 52, R2229 (1995).
7. G. Zumbach, N. A. Modine, and E. Kaxiras, Solid State Commun. 99, 57 (1996).
8. T. L. Beck, K. A. Iyer, and M. P. Merrick, Intl. J. Quantum Chem. 61, 341 (1997).
9. K. A. Iyer, M. P. Merrick, and T. L. Beck, J. Chem. Phys. 103, 227 (1995).
10. M. P. Merrick, K. A. Iyer, and T. L. Beck, J. Phys. Chem. 99, 12478 (1995).
11. M. P. Merrick, K. A. Iyer, and T. L. Beck, in Quantum Mechanical Simulation Methods for Studying Biological Systems, Les Houches, France, D. Bicout and M. Field, Eds. (Centre de physique des Houches, Springer, New York, 1996).
12. W. Yang and T.-S. Lee, J. Chem. Phys. 103, 5674 (1995).
13. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
14. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
15. E. B. Stechel, A. R. Williams, and P. J. Feibelman. Phys. Rev. B 49, 10088 (1994).
16. P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B 53, R10441 (1996).
17. F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994).
18. M. S. Daw, Phys. Rev. B 47, 10895 (1993).
19. X. P. Li, R. W. Nunes, and D. Vanderbilt Phys. Rev. B 47, 10891 (1993).
20. A. E. Carlsson, Phys. Rev. B 51, 13935 (1995).
21. E. Hernandez and M. J. Gillan, Phys. Rev. B 51, 10157 (1995).
22. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
23. C. A. White, B. G. Johnson, P. M. W. Gill, and M. HeadGordon, Chem. Phys. Lett. 253, 268 (1996)
24. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
25. A. Brandt, A. McCormick, and J. Ruge, SIAM J. Sci. Stat. Comput. 4, 244 (1983).
26. D. Bai and A. Brandt, SIAM J. Sci. Stat. Comput. 8, 109 (1987).
27. T. L. Beck, M. P. Merrick, and A. Brandt, in preparation.
28. A. Brandt, Math. Comput. 31, 333 (1977).
29. R. W. Hamming, Numerical Methods for Scientists and Engineers (Dover, New York, 1962).
30. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
31. R. D. Coalson and T. L. Beck, Encyclopedia of Computational Chemistry (Springer-Verlag, New York, 1997).
32. R. D. Coalson and A. Duncan, J. Chem. Phys. 97, 5653 (1992).
33. A. M. Walsh and R. D. Coalson, J. Chem. Phys. 100, 1559 (1994).
34. C. F. Fischer, TV Hartree-Fock Method for Atoms - A Numerical Approach (Wiley, New York, 1977).
35. E. J. Baerends, V. Branchadell, and M. Sodupe, Chem. Phys. Lett. 265, 481 (1997).
36. G. te Velde and E. J. Baerends, Phys. Rev. B 44, 7888 (1991).
37. E. J. Baerends, personal communication.
38. W. M. Huo, J. Chem. Phys. 43, 624 (1965).
39. A. E. Larson and D. G. Grier, Nature 385, 230 (1997).
40. T. L. Beck and D. Frenkel, in preparation.
41. A. Alavi, J. Kohanoff, M. Parrinellov and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994).