DFTB+ general package for performing fast atomistic simulations
DFTB+: general package for performing fast atomistic calculations
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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_.
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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_.
Alternatively, you can also install DFTB+ via the
Anaconda package management_ framework. (This feature is currently experimental.)
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 in
INSTALL.rst_.
Download the source code from the
stable release page_.
You need CMake (>= 3.16) to build DFTB+. If your environment offers no CMake or only an older one, you can easily install the latest CMake via Python's
pipcommand::
pip install cmake
Start CMake by passing your compilers as environment variables (
FCand
CC), and the location where the code should be installed and the build directory (
_build) and als options::
FC=gfortran CC=gcc cmake -DCMAKEINSTALLPREFIX=$HOME/opt/dftb+ -B _build .
If the configuration was successful, start the build with::
cmake --build _build -- -j
After successful build, you should test the code. First download the SK-files needed for the test ::
./utils/getoptexternals slakos
and then run the tests with ::
pushd _build; ctest -j; popd
If the tests were successful, install the package with ::
cmake --install _build
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.rstand 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.
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