Welcome to Density Functional Tight Binding!

This site contains some information about the Density Functional based Tight Binding (DFTB) method which is a fast and efficient quantum mechanical simulation method. It is implemented in the DFTB+ program and in several other program packages. For a (non complete) list of the available codes, see the implementations subpage.

This site also offers parameters (Slater-Koster files) for the DFTB method. They are free for both, non-commercial and commercial research purposes. See the description of the individual sets for details on the licensing conditions.

Set for electronic structure of halide perovskites available

[2025-02-21]

SK-set perov for describing the electronic structure of halide perovskites is available. See section Specific purpose parameter sets on the Download page.

Periodic Table Baseline Parameter Set (PTBP) now available

[2025-02-21]

This set covers elements between H–Rn for solids with SCC DFTB. See the section General purpose parameter sets on the Download page.

Spin-orbit constants

[2023-09-06]

DFTB spin-orbit constants for most of the periodic table are now available. See the section Spin-Orbit constants on the Download page.