Last Modified 26 March 2002

SCTB: Introduction

Version 0.80

sctb is a code that evaluates the total energy, atomic forces, and virial, as well as the electronic structure of a collection of atoms. The configuration can be a cluster, or, using periodic boundary conditions, a crystal or an amorphous system. It uses parameter files almost identical to those used by the static and TBMD codes. A database of parameters sets is available at Tight-Binding Parameters. A serial version and a k-point parallel version are currently available.

The code uses a charge self-consistency scheme that is very similar to the work of Elstner et al. [1], but using Gaussian charge densities on atoms rather than exponential charge densities. The details are described in [2].

sctb is not designed to do molecular dynamics. For tight-binding molecular dynamics of metals, see the TBMD Home Page.

sctb was developed as part of the DoD-Parallel Tight-Binding Molecular Dynamics program of the Common HPC Software Support Initiative (CHSSI), under the Computational Chemistry and Materials Science (CCM) Computational Technology Area (CTA).

Descriptions of the theory and accuracy of the tight-binding parameters used by static are given in the references of the Tight-Binding Parameters Database.