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.