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.

DFTB+ 21.1 released 2021-05-12 

We are proud to announce the next stable release: DFTB+ 21.1. This release contains several new features. These include

  • Conductor like screening model (COSMO) implicit solvation model for SCC calculations, printout of cavity information as a cosmo file

  • Extended syntax for selecting atoms in HSD input

  • Static coupled perturbed response for homogeneous electric fields (evaluating molecular electric polarisability)

  • Self consistent DFT-D4 dispersion within the SCC procedure

  • Self-consistent DFT-D4 dispersion with REKS

  • Analytic forces for TS-dispersion (via libMBD 0.12.1)


There is also a bug fix for transposition of lattice vectors in the i-PI interface.