| Issue |
Europhys. Lett.
Volume 55, Number 1, July 2001
|
|
|---|---|---|
| Page(s) | 52 - 58 | |
| Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
| DOI | https://doi.org/10.1209/epl/i2001-00380-5 | |
| Published online | 01 December 2003 | |
Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems
Center for Computational Materials Science, Naval Research Lab
Washington, DC 20375, USA
Received:
14
February
2001
Accepted:
26
April
2001
I present a method for efficiently calculating atomic forces from nonorthogonal tight-binding models. This method is applicable to systems that cannot be described by a periodic supercell. I use the method to determine the temperature-dependent structure of a silicon screw dislocation core. The core reconstruction changes with temperature; a broad, disordered core with many coordination defects appears at high temperatures.
PACS: 71.15.Dx – Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction) / 61.72.Lk – Linear defects: dislocations, disclinations / 71.15.Pd – Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
© EDP Sciences, 2001
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.