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