santiama / hotbit

ASE density-functional tight-binding calculator

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:

• Calculator (what Hotbit features)
• Getting started
• Charge self-consistency and Coulomb interaction
• Parameters and Parametrization (how to make parametrizations)

4. 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}
    }