Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems
Center for Computational Materials Science, Naval Research Lab
Washington, DC 20375, USA
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