DFTB+ is a software package for carrying out fast quantum mechanical atomistic calculations based on the Density Functional Tight Binding method. The most recent features are described in the (open access) DFTB+ paper.
DFTB+ can be either used as a standalone program or integrated into other software packages as a library.
Binary (threaded) distribution of the latest stable release can be found on the stable release page.
Note: This section describes the building with default settings (offering only a subset of all possible features in DFTB+) in a typical Linux environment. For more detailed information on the build customization and the build process, consult the detailed building instructions.
Download the source code from the stable release page.
You need CMake (>= 3.5.0) to build DFTB+. Create a build folder
(e.g. build) in the source folder and start the configuration from
there. Pass your compilers as environment variables (FC and CC) and
the location where the code should be installed (-DCMAKE_INSTALL_PREFIX):
mkdir build cd build FC=gfortran CC=gcc cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/dftb+ ..
If the configuration was successful, start the build with
make -j
After successful build, you should test the code. First download the SK-files needed for the test
cd .. ./utils/get_opt_externals slakos cd build
and then run the tests with
ctest -j
If the tests were successful, install the package with
make install
For further details see the detailed building instructions.
In order to carry out calculations with DFTB+, you need according parameterisations (a.k.a. Slater-Koster files). You can download them from dftb.org.
Consult following resources for documentation:
- Step-by-step instructions with selected examples (DFTB+ Recipes)
- Reference manual describing all features (DFTB+ Manual)
When publishing results obtained with DFTB+, please cite following works:
- DFTB+, a software package for efficient approximate density functional theory based atomistic simulations; J. Chem. Phys. 152, 124101 (2020)
- Reference publications of the Slater-Koster parameterization sets you used. (See dftb.org for the references.)
- Methodological papers relevant to your calculations (e.g. excited states, electron-transport, third order DFTB etc.). Those references can be found in the DFTB+ manual.
New features, bug fixes, documentation, tutorial examples and code testing is welcome in the DFTB+ developer community!
The project is hosted on github. Please check CONTRIBUTING.rst and the DFTB+ developers guide for guide lines.
We are looking forward to your pull request!
DFTB+ is released under the GNU Lesser General Public License. See the included LICENSE file for the detailed licensing conditions.