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

Anaconda

conda-forge

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

pip install cmake

Start CMake by passing your compilers as environment variables (

FC

CC

_build

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 

CONTRIBUTING.rst 

DFTB+ developers
guide 

We are looking forward to your pull request!

License

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

LICENSE 

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