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)