Last Updated 22 August 2002

DoD-Parallel Tight-Binding Molecular Dynamics Tight-Binding Parameters and Scalable Molecular Dynamics Tight-Binding Codes Developed Under the Auspices of the DoD HPCMO

Tight-Binding Molecular Dynamics is a part of the Computational Chemistry and Materials Science (CCM) CTA's contribution to the Common HPC Software Support Initiative (CHSSI).

A mailing exists to help service the communications needs of the CHSSI CCM-3 project (Tight-Binding Molecular Dynamics). It is intended as a means for developers to make announcements about new features of the tight binding codes, new releases, etc. To subscribe, send email to mehl@dave.nrl.navy.mil.

Tight-binding molecular dynamics (TBMD) provides an efficient method for calculating properties of materials. The advantage of TBMD over classical potential simulations is that TBMD explicitly incorporates the real electronic structure and bonding of the material, obtained by an interpolation from a database of first-principles results.

There are now four codes used to perform these calculations:

1. A fitting code for determining tight-binding parameters from the first-principles database. This code has been shown to produce accurate tight-binding parameters for elemental materials. It is now being extended to binary materials. The fitting code has been used to produce a table of Tight-Binding parameters for the Elements.
2. static, a total energy and electronic structure evaluation code which can be used for metals, semi-conductors and insulators, but does not do molecular dynamics.
3. TBMD, a Parallel Tight Binding Molecular Dynamics code for metals. Developed by Prof. Furrukh S. Khan and Dr. Florian Kirchhoff at Ohio State University.
4. As part of CHSSI Project CCM-6, we have developed SCTB, a charge self-consistent tight-binding total energy evaluation code.

All of our codes require registration, which can be accomplished by going to our CHSSI CCM-3 and CCM-6 Code Registration page, filling out the form, and waiting for your passwords.

A DoD CCM workshop was held at the HEAT Center in Churchville, MD, 19-23 July 1999. Attendees learned how to use all the CHSSI programs in the CCM CTA. Stay tuned to this page for announcements about future workshops.

The software described above is available freely on an "as is" basis (see the disclaimer below). The distribution and use of the code, including both source and binaries, is free of any renumeration. Users are requested to acknowledge use of these codes in any resulting publications or reports.

The DoD Tight-Binding group is happy to provide help in the use of these codes via these web pages, the CCM workshops and via email. More substantial help, including requests for the development of additional or more accurate parameters, can be arranged as part of a collaboration.

This software and any accompanying documentation are released "as is." The U.S. Government makes no warranty of any kind, expressed or implied, concerning this software and any accompanying documentation, including without limitation, any warranties of merchantability or fitness for a particular purpose. In no event will the U.S. Government be liable for any damages, including any lost profits, lost savings, or other incidental or consequential damages arising out of the use, or inability of use, of this software or any accompanying documentation, even if informed in advance of the possibility of such damages.

PROBLEMS?: Please report any bugs, glitches or other problems to mehl@dave.nrl.navy.mil, or papacon@dave.nrl.navy.mil

We maintain a list of recent Software Trouble Reports for DoD-TB. Please check here to see if your problem has been previously reported, and for any fixes made to the codes.

Links to other CCM Software

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