DFTB Manual 2024.1

The DFTB engine implements Density Functional based Tight-Binding methods, which can be viewed as computationally very efficient approximations to density functional theory (DFT). As such it is a good engine for computationally fast calculations that still include quantum effects. It can be used for molecules and for systems of any periodicity (3D, 2D and 1D).

Graphical user interface (GUI) tutorials:

Table of Contents:

Table of contents