DFTB+ is a fast and efficient versatile quantum mechanical simulation software package. Using DFTB+ you can carry out quantum mechanical simulations similar to density functional theory but in an approximate way, typically gaining around two orders of magnitude in speed. (See About DFTB+ for further details.)
You can use DFTB+ either as a standalone application or embed it into your own academic or commercial simulation package as a library.
DFTB+ is free software licensed under the GNU Lesser General Public License.
Patch release for DFTB+ 20.2 2020-12-08
We have made a hot-fix release of DFTB+ (Release 20.2.1) with fixes for 3 minor issues found in the last release:
- Lattice derivatives were not printed in detailed.out (zeros appeared instead of the correct numbers). Internal calculations and results.tag were unaffected by this bug.
- An external library used uninitialised variables, which potentially could lead to incorrect behaviour or crashes (although such behaviour has not been observed so far).
- The default Intel Fortran compiler flags (due to a compiler bug) resulted in binaries with steadily increasing memory usage during long runs.
The fixed stable version (20.2.1) can be downloaded from here as well as being available from conda-forge.
DFTB+ 20.2 released 2020-11-17
We are proud to announce the next stable release: DFTB+ 20.2. This release contains several major improvements. These include
- Many body and Tkatchenko-Scheffler dispersion
- Delta DFTB for lowest singlet excitated state
- Electron transport for system with colinear spin polarisation
- Phonon transport calculations with new code
- Linear response gradients for spin polarisation
- FIRE geometry optimizer
DFTB+ 20.1 released 2020-07-22
We are proud to announce the next stable release: DFTB+ 20.1. Our DFTB+ developer community has grown substantially since the last release! Thanks to the many contributors this version contains several major improvements. These include
- range separated 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,
- particle-particle random-phase approximation (pp-RPA) for calculation of suitable excitations,
- the DFT-D4 dispersion model * Several implicit solvation models,
- helical geometries supported for non-SCC calculations and
- support for meta-dynamics in MD via the Plumed library.
You can also find a short overview about several of the new features in the recent DFTB+ paper.