ASE density-functional tight-binding calculator
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pekkosk Merge pull request #21 from danielguterding/master
Fixed check for None in get_band_energies.
Latest commit df79076 May 31, 2018

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)

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}
    }