Feb 21, 2025 · This site contains some information about the Density Functional based Tight Binding (DFTB) method which is a fast and efficient quantum mechanical simulation method.

The following file contains the spin-orbit parameters from Jha, G.; Heine, T.; DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling. Journal of Chemical Theory and Computation …

The DFTB parameters consist of two parts: parameters entering the electronic part of the DFTB model parameters for the repulsive energy contribution, which is a two-body force field like …

In order to make any calculation, the DFTB method needs an appropriate set of parameters (the so called Slater-Koster files). Introduction (what are this parameters all about?)

References Non-SCC DFTB D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Construction of tight-binding-like potentials on the basis of density-functional theory: …

Codes The DFTB method has several implementations, among others the following ones: Please note, that in order to use DFTB in those codes, you need parameters describing the pair …

Integral table containing the DFTB Hamiltonian and the overlap matrix elements for the two center interactions ddσ, ddπ, ddδ, pdσ, pdπ, ppσ, ppπ, sdσ, spσ and ssσ between the atomic orbitals.

XML-documentation elements The whole documentation is appended to the respective SK file. It starts (and ends) with the Documentation element and is divided into four main sections: …

Due to the SCC extension, DFTB can be successfully applied to problems, where deficiencies within the non-SCC standard TB approach become obvious. In the last few years, the DFTB …

If you would like to receive a message when a new parametrization set is launched, or an existing one is updated, you can subscribe to the DFTB-Announce mailing list.