Hostname: page-component-7b7567c8c-kwt9d Total loading time: 0 Render date: 2026-11-14T08:24:25.577Z Has data issue: false hasContentIssue false
  • English
  • Français

Density Functional Methods and Applications to Materials Problems

Published online by Cambridge University Press:  15 February 2011

Y. S. Li,
M. A. van Daelen,
D. King-Smith,
M. Wrinn,
E. Wimmer,
J. M. Newsam,
T. Klitsner,
M. P. Sears,
G. Carlson and
J. Nelson
...Show all authors
Y. S. Li
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
M. A. van Daelen
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
D. King-Smith
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
M. Wrinn
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
E. Wimmer
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
J. M. Newsam
Affiliation:
Biosym Technologies, Inc., 9685 Scranton Road, San Diego, CA 92121
T. Klitsner
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
M. P. Sears
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
G. Carlson
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
J. Nelson
Affiliation:
Sandia National Laboroatories, Albuquerque, NM 87185
D. C. Allan
Affiliation:
Corning Incorporated, Inc., Coming, NY 14831
M. P. Teter
Affiliation:
Corning Incorporated, Inc., Coming, NY 14831
Get access

Abstract

Density functional theory provides a first-principles approach for computing the geometric and electronic structures, and a wealth of corresponding properties, of a wide range of materials types and compositions, including bulk solids, surfaces, defects and clusters of molecules. Parallel advances in hardware performance, implementation strategies and algorithms have all contributed to a rapid growth in the number of important applications. Recent developments under each of these themes are outlined and the breadth of current applications is illustrated by typical examples. Issues associated with the implementation and performance of density functional methods on parallel computer architectures are discussed.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 323: Symposium J – Electronic Packaging Materials Science VII , 1993, 233
Copyright
Copyright © Materials Research Society 1994

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

1. Electronic Structure. Dynamics, and Ouantum Structural Properties of Condensed Matter, edited by Devreese, J. T. and Camp, P. V. (Plenum Press, New York, 1985).Google Scholar
2. Density Functional Methods in Chemistry, edited by Labanowski, J. K. and Andzelm, J. W. (Springer-Verlag, New York, 1991).CrossRefGoogle Scholar
3. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964).Google Scholar
4. Kohn, W. and Sham, L. J., Phys. Rev. 140, A1133 (1965).CrossRefGoogle Scholar
5. Delley, B., J. Chem. Phys. 92, 508 (1990).Google Scholar
6. DMol User Guide, version 2.3, San Diego: Biosym Technologies, 1993.Google Scholar
7. Teter, M. P., Payne, M. C., and Allan, D. C., Phys. Rev. B40, 12255 (1989).Google Scholar
8. Stich, I., Payne, M. C., King-Smith, R. D., Lin, J.-S., and Clarke, L. J., Phys. Rev. Lett. 68, 1351 (1992).CrossRefGoogle Scholar
9. Brommer, K. D., Needels, M., Larson, B. E., and Joannopoulos, J. D., Phys. Rev. Lett. 68, 1355 (1992).Google Scholar
10. Theory of the Inhomogeneous Electron Gas, edited by Lundqvist, S. and March, N. H. (Plenum, New York, 1983).Google Scholar
11. Perdew, J. P. and Zunger, A., Phys. Rev. B23, 5048 (1981).Google Scholar
12. von Barth, U. and Hedin, L., J. Phys. C 5, 1629 (1972).CrossRefGoogle Scholar
13. Lebedev, V. I., Zh. Vychisl. Mat. Mat. Fiz. 15, 48 (1975).Google Scholar
14. Lebedev, V. I., Zh. Vychisl. Mat. Mat. Fiz. 16, 293 (1976).Google Scholar
15. Payne, M.C., Teter, M. P., Allan, D. C., Arias, T. A., and Joannopoulos, J., Rev. Mod. Phys. 64, 1045 (1992).Google Scholar
16. Li, Y. S., Wrinn, M., Newsam, J. M., and Sears, M. P., to be published.Google Scholar
17. Fox, G., Johnson, M., Lyzenga, G., Otto, S., Salmon, J., and Walker, D., Solving Problems on Concurrent Processors (Prentice Hall, New Jersey, 1988).Google Scholar
18. Nelson, J. S., Plimpton, S. J., and Sears, M. P., Phys. Rev. B47, 1765 (1993).Google Scholar
19. Li, Y. S. and Tomanek, D., presented at the 1993 MRS Fall Meeting, Boston, MA, 1993.Google Scholar
20. Daelen, M. A.van, Li, Y. S., Newsam, J. M., and Santen, R. A.van, to be published.Google Scholar
21. Allan, D.C. and Teter, M.P., J. Am. Ceram. Soc. 73 3247 (1990).Google Scholar
22. Press, W.H., Flannery, B.P., Teukolsky, S.A. and Vetterlin, W.T., Numerical Recipes: The Art of Scientific Computing (Cambridge University, Cambridge, England, 1989).Google Scholar
23. Snyder, K.C. and Fowler, W.B., preprint.Google Scholar