Features

The current stable release is DFTB+ 1.2, which has among others, the following capabilities:

• Non-scc and scc calculations for clusters and periodic systems (with arbitrary K-point sampling)
• Spin polarized calculations with colinear and non-colinear spin
• Lattice optimisation
• Geometry optimization with constraints
• Vibrational frequency calculation.
• Molecular dynamics (NVE, NPH, NVT and NPT ensambles)
• Dispersion correction (van der Waals interaction)
• 3rd order correction and other DFTB3-features
• Ability to treat f-electrons
• LDA+U (DFTB+U) extension
• Spin orbit coupling
• Pseudo self interaction correction
• Various types of external electrical fields, QM/MM coupling via fields
• OpenMP parallelisation
• Automatic code validation (autotest system)
• User friendly, extensible input format (HSD)
• Additional tool for generating cube files for charge distribution, molecular orbitals, etc. (Waveplot)

Feature prereleases with following additional capabilities are available:

• Electron transport calculation via non-equilibrium Greens function technique (DFTB+ NEGF)