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 fast and efficient DFTB implementation with several useful extensions of the original DFTB method. Free for non-commercial use. | |
DFTB+ as part of Accelrys' Materials Studio package, providing a user friendly graphical interface and the possibility to combine DFTB with other higher or lower level methods. | |
DFTB integrated in the ab initio DFT code deMon. | |
Amber is a package of molecular simulation programs distributed by UCSF, developed mainly for biomolecular simulations. The current version of Amber includes QM/MM support, whereby part of the system can be treated quantum mechanically, and DFTB is among the quantum mechanical methods available. Amber also has a stand-alone (pure QM) implementation. | |
DFTB integrated in the Amsterdam Density Functional (ADF) program suite. | |
DFTB integrated in the Atomistix Toolkit (ATK) program suite. | |
DFTB in the Gaussian code. |