About DFTB+

DFTB+ is an implementation of the Density Functional Tight Binding method. It offers most of the features which had been derived for the DFTB framework, giving for many of them the only implementation available.

Features

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

• Non-scc and scc calculations (with expanded range of SCC accelerators)
  
  • Cluster/molecular systems
  • Periodic systems (arbitrary K-point sampling, band structure calc.)
• l-shell resolved calculations possible
• Spin polarised calculation (colinear, non-colinear spin)
• Geometry and lattice optimisation
• Geometry optimisation with constraints (in xyz-coordinates)
• Vibrational frequency calculation.
• Molecular dynamics (NVE, NPH, NVT and NPT ensambles)
• Dispersion correction (van der Waals interaction)
• 3rd order corrections.
• Ability to treat f-electrons
• LDA+U (DFTB+U) extension
• Spin orbit coupling
• Pseudo self interaction correction
• QM/MM coupling with various external electrical fields
• OpenMP parallelisation
• Automatic code validation (autotest system)
• User friendly, extensible input format (HSD or XML)
• Additional tool for generating cube files for charge distribution, molecular orbitals, etc. (Waveplot)