DFT, Semi-empirical Methods & Tight-binding Models

This section is still under development. For more information see the following pages and reference papers:

Density Functional Theory (DFT)

Kohn-Sham equations

Plane-Wave DFT (PW-DFT)

Semi-empirical methods

PM6

PM7

Semiempirical tight binding (TB) method GFN-xTB

Extended semiempirical tight-binding method/model GFN2-xTB

We have worked on various projects utilizing these models and their extensions/modifications/re-parameterizations.

Let us know if you want to discuss your use-case with us and evaluate which models should be used with respect to the molecules you work with (contact [at] mqs (dot) dk).