User Guide#
DFTB+ offers an approximate density functional theory based quantum simulation tool with functionalities similar to _ab_ _initio_ quantum mechanical packages while being one or two orders of magnitude faster. You can optimize the structure of molecules and solids, you can extract one electron spectra, band structures and various other useful quantities. Additionally, you can calculate electron transport under non-equilibrium conditions.
For the full list of the capabilities of DFTB+, see the detailed list of features on DFTB+ website. Currently this plug-in supports the following subset of the capabilities:
DFTB and xTB Hamiltonian
Non-scc and scc calculations for clusters and periodic systems (with arbitrary K-point sampling)
Spin polarized calculations with colinear and non-colinear spin
Dispersion correction (D3, D4, many-body and Tkatchenko-Scheffler)
3rd order correction and other DFTB3-features
Ability to treat f-electrons
Geometry and lattice optimisation
Orbital resolved density of states (DOS) and band structure.
The following sections cover accessing and controlling this functionality.