DFTB Manual 2023.1¶

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).

• PDF version of the DFTB Manual

Graphical user interface (GUI) tutorials:

• GUI overview tutorials

• DFTB-GUI tutorials

Table of Contents:

• Index