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README.md

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Hotbit

Hotbit is an ASE density-functional tight-binding calculator that aims to provide

  • an open-source DFTB code
  • a handy companion for DFT (for easy & fast electronic structure analysis, for quick access to dynamical properties for testing, and for playing around)
  • a compact and accessible code for everyone to inspect and modify (avoiding parallelization implies that the code is less suitable for large systems)
  • an intuitive user interface (ideal for learning and teaching realistic electronic structure simulations)
  • DFTB parametrization suite including interface to libxc (see further instructions below)

Take a closer look:

  1. About hotbit
  2. Download and installation
  3. Manual:
  1. Code development (for code developers)

If you find hotbit useful in your work, please cite (pdf):

    @article{koskinen_CMS_09,
      Author = {P. Koskinen, V. Mäkinen},
      Journal = {Computational Material Science},
      Title = {Density-functional tight-binding for beginners},
      Volume = {47},
      Pages = {237},
      Year = {2009}
    }

environment variables

When installing with

python setup.py install --home=.

you can set the necessary environment variables by calling

bash env_exports

libxc interface:

libxc can be found at www.tddft.org/programs/libxc

  • For using the Hotbit Slater-Koster parametrization suite together with exchange-correlation functionals from libxc, you should install libxc and its python module. For details on the installation, please refer to the instructions given with the libxc package. Currently, Hotbit supports LDA and GGA functionals (meta-GGAs and hybrids pending) Specification of functionals is supported via their generic names. For a list of available functionals, please refer to
hotbit.parametrization.pylibxc_functionals.py

Support of direct specification via libxc identifiers will be added soon.