DoD-TBMD version 1.0

DoD-TBMD is a code for doing molecular dynamics simulations on massively parallel computers.

DoD-TBMD is developed as part of the CHSSI CCM-3 project entitled DoD-Parallel Tight-Binding Molecular Dynamics, under the auspices of the DoD HPCMO as a part of the Computational Chemistry and Materials Science (CCM) CTA's contribution to the Common HPC Software Support Initiative (CHSSI).

The main features of this code are:

QM description of the inter-atomic interactions using the tight-binding approximation

Support for metallic systems

Non-orthogonal tight-binding models

s, p and d orbitals

Electronic structure calculation using O(N³) or O(N²) methods

Scalable and portable code 

NEW: Version 1.10 has a much easier compilation method. Read the Installation Instructions for details

V1.0 adds k-points, make sure to read the section on compiling the gamma-point version and on the additional inputfile KPTS.

• Introduction
• Installation
• Running TBMD
• Examples and exercises
• Appendix A: the keywords in INTBMD
• Appendix B: technical details about tight-binding molecular dynamics
• Appendix C: Notes about the KPM and the FOE
• Kernel polynomial method
• Performance of TBMD
• References
• About this document ...

Any questions, bug reports, requests or suggestions should be directed to Florian Kirchhoff at kirchhoff.5@osu.edu.

This software 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.