Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems
Author:
- N BernsteinNBN Bernstein
- 1 July 2001
- journal article
- Published by IOP Publishing in Europhysics Letters
- Vol. 55 (1) , 52-58
Abstract
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 ofa silicon screw dislocation core. The core reconstruction changes with temperature; a broad, disordered core with many coordination defects appears at high temperatures.Keywords
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