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dftbplus
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Description

DFTB+ general package for performing fast atomistic simulations

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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
_.

|DFTB+ logo|

DFTB+ can be either used as a standalone program or integrated into other software packages as a library.

Installation

Obtaining via Conda

The preferred way of obtaining DFTB+ is to install it via the conda package management framework using

Miniconda
_ or
Anaconda
_. Make sure to add/enable the
conda-forge
channel in order to be able to access DFTB+. (Please consult the conda documentation for how to set-up your conda environment.)

We provide several build variants (mpi, non-mpi), choose the one suiting your needs. For example, by issuing ::

conda install 'dftbplus==nompi_'

you obtain the latest stable non-MPI version of DFTB+.

Downloading the binary

A non-MPI (OpenMP-threaded) distribution of the latest stable release can be found on the

stable release page
_.

Building from source

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

pip
command::

pip install cmake

Start CMake by passing your compilers as environment variables (

FC
and
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 
_.

Parameterisations

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 
_.

Documentation

Consult following resources for documentation:

  • Step-by-step instructions with selected examples (DFTB+ Recipes)
    
    _
  • Reference manual describing all features (DFTB+ Manual)
    
    _

Citing

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
    
    _.

Contributing

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!

License

DFTB+ is released under the GNU Lesser General Public License. See the included

LICENSE 
_ file for the detailed licensing conditions.

.. |DFTB+ logo| image:: https://www.dftbplus.org/fileadmin/DFTBPLUS/images/DFTB-Plus-Icon06f_150x150.png :alt: DFTB+ website :scale: 100% :target: https://dftbplus.org/

.. |lgpl badge| image:: http://www.dftbplus.org/fileadmin/DFTBPLUS/images/license-GNU-LGPLv3-blue.svg :alt: LGPL v3.0 :scale: 100% :target: https://opensource.org/licenses/LGPL-3.0

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