Codes
The DFTB method has several implementations, among others the following ones: (The list is not complete. If you have a DFTB implementation and would like to be listed here, contact the maintainer of the page.)
Please note, that in order to use DFTB in those codes, you need parameters describing the pair interactions between the atom types. After registration, you can download parameters for several atom type combinations from our web site.
| Code name | Short description |
|---|---|
Standalone DFTB implementation. The aim of the DFTB+ code is to provide a standalone fast and efficient DFTB implementations containing also all the usefull extensions, which were implemented in various seperate programs until now. It is written in a highly modularised way, enabling the embedding in other applications. The program is developed in the group of Prof. Thomas Frauenheim in the Bremen Center for Computational Materials Science. (It is the successor of the old Paderborn DFTB and Dylax codes.) It is free for non-commercial use. | |
DFTB integrated in the ab initio DFT code deMon | |
DFTB in the Gaussian code | |
Amber is a package of molecular simulation programs distributed by UCSF, developed mainly for biomolecular simulations. The current version of Amber (Amber 9) includes QM/MM support, whereby part of the system can be treated quantum mechanically, and DFTB is among the quantum mechanical methods available. |