Hostname: page-component-cd9895bd7-gvvz8 Total loading time: 0 Render date: 2024-12-27T03:34:31.265Z Has data issue: false hasContentIssue false
  • English
  • Français

O(N) Scaling Simulations of Silicon Bulk and Surface Properties Based on a Non-Orthogonal Tight-Binding Hamiltonian

Published online by Cambridge University Press:  10 February 2011

Noam Bernstein  and
Efthimios Kaxiras
Noam Bernstein
Affiliation:
Division of Applied Sciences (DAS), Harvard University, Cambridge, MA 02138, [email protected]
Efthimios Kaxiras
Affiliation:
DAS and Physics Department, Harvard University, Cambridge, MA 02138
Get access

Abstract

We have implemented a molecular-dynamics algorithm for silicon using a non-orthogonal tight-binding Hamiltonian with the functional form of Menon and Subbaswamy. Parameters for this Hamiltonian were determined by fitting to a database of first-principles total energy calculations of bulk phases and point defect formation energies. These geometries were chosen to reproduce the configurations seen in defective crystalline and amorphous silicon. We have also implemented the non-orthogonal density-matrix method, paying particular attention to data motion locality to facilitate efficient parallelization of the algorithm. The necessary sparse matrix operations (trace, transpose, matrix multiplication) have also been implemented on a single processor workstation with an algorithm which takes O(N) time. Tests of the method's accuracy involved calculations of surface energies and structural reconstructions and activation energies for bulk diffusion through concerted exchange. We present results of a simulation of the melting and rapid quenching of a silicon sample using molecular-dynamics, and examine the resulting structures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 55
Copyright
Copyright © Materials Research Society 1996

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.)

References

1 Menon, M. and Subbaswamy, K. R., Phys. Rev. B 50, 11577 (1994).Google Scholar
2 Harrison, W. A., Electronic Stucture and the Properties of Solids (Freeman, San Francisco, 1980), Solid State Table of the Elements.Google Scholar
3 Li, X.-P., Nunes, R. W., and Vanderbilt, D., Phys. Rev. B 47, 1993).Google Scholar
4 Daw, M. S., Phys. Rev. B 47, 10895 (1993).Google Scholar
5 Nunes, R. W. and Vanderbilt, D., Phys. Rev. B 50, 17611 (1994).Google Scholar
6 Pandey, K. C., Phys. Rev. Lett. 57, 2287 (1986)Google Scholar
7 Yin, M. T. and Cohen, M. L., Phys. Rev. B 24, 2303 (1981)Google Scholar
8 Batra, Inder P., Phys. Rev. B 41, 5048 (1990)Google Scholar
9 Balamane, H., Halicioglu, T., and Tiller, W. A., Phys. Rev. B 46, 2250 (1992)Google Scholar
10 Northrup, J. E., Phys. Rev. Lett. 57, 154 (1986)Google Scholar
11 Meade, R. D. and Vanderbilt, D., Phys. Rev. B 40, 3905 (1989)Google Scholar
12 Štich, I., Car, R., and Parrinello, M., Phys. Rev. B 44, 11092 (1991)Google Scholar
13 Custer, J. S., Thompson, Michael O., Jacobson, D. C., Poate, J. M., Roorda, S., Sinke, W. C., Spaepen, F., Appl. Phys. Lett. 64, 437 (1994)Google Scholar
14 Donovan, E. P., Spaepen, F., Turnbull, D., Poate, J. M., Jacobson, D. C., J. Appl. Phys. 57, 1795 (1985)Google Scholar