Features

The latest stable release 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
  • Dispersion correction (D3, D4, many-body and Tkatchenko-Scheffler)
  • 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
  • Time dependent DFTB in the Casida-formulation
  • Range separated ground state calculations and excited state calculations for spin free singlet systems
  • Real time electronic and coupled electron-ion Ehrenfest dynamics
  • REKS (spin-Restricted Ensemble Kohn-Sham) calculations for ground and low-lying exited states
  • Delta DFTB for lowest singlet excitated state
  • Electron transport calculation via non-equilibrium Greens function technique (also for systems with colinear spin)
  • Phonon transport calculations
  • Particle-particle random-phase approximation (pp-RPA) for calculation of suitable excitations
  • Extended Lagrangian Born-Oppenheimer MD (XLBOMD)
  • Several implicit solvation models
  • Helical geometries supported for non-SCC calculations
  • Geometry and lattice optimisation
  • Vibrational frequency calculation.
  • Molecular dynamics (NVE, NPH, NVT and NPT ensambles)
  • Support for meta-dynamics in MD via the Plumed library,
  • MPI- and OpenMP parallelisation
  • Usage of GPU for diagonalisation
  • Using DFTB+ via sockets
  • DFTB+ can be compiled as a library and linked to simulation packages.
  • Automatic code validation (autotest system)
  • User friendly, extensible input format (HSD)
  • Additional tool for generating cube files for charge distribution, molecular orbitals, etc. (Waveplot)