About DFTB+

The DFTB+ code is the successor of the old DFTB and Dylax codes, which were developed in Paderborn in the group of Professor Frauenheim. It is developed in the same group (but now in Bremen in the Bremen Center for Computational Materials Science).

Features

The new code unifies most of the capabilities of those codes and extends them. Among others, it has 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 (collinear spin)
• Geometry optimisation
  • Steepest descent
  • Conjugate gradient
• Geometry optimisation constraints (in xyz-coordinates)
• Molecular dynamics (Anderson thermostat)
• Improved finite temperature calculations
• Dispersion correction (van der Waals interaction)
• Ability to treat f-electrons
• LDA+U extension
• QM/MM coupling with external point charges (smoothing possible)
• OpenMP parallelisation
• Automatic code validation (autotest system)
• New user friendly, extensible input format (HSD or XML)
• Dynamic memory allocation
• Additional tool for generating cube files for charge distribution, molecular orbitals, etc. (Waveplot)

The current stable release is Version 1.0.1, but a newer release quality snapshot (Snapshot 081217) exists.