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)