The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

DFTB3 is a recent extension of the self-consistent-charge density-functional tight-binding
method (SCC-DFTB) and derived from a third order expansion of the density functional …

The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an
approximate quantum chemical method derived from density functional theory (DFT) based …

We report the parametrization of the approximate density functional tight binding method,
DFTB3, for sulfur and phosphorus. The parametrization is done in a framework consistent …

Recently developed parameters for five first-row transition-metal elements (M= Sc, Ti, Fe,
Co, and Ni) in combination with H, C, N, and O as well as the same metal (M− M) for the spin …

The linear‐scaling divide‐and‐conquer (DC) quantum chemical methodology is applied to
the density‐functional tight‐binding (DFTB) theory to develop a massively parallel program …

Dcdftbmd is a Fortran 90/95 program that enables efficient quantum mechanical molecular
dynamics (MD) simulations using divide‐and‐conquer density functional tight‐binding (DC …

We present a novel density-functional tight-binding (DFTB) parametrization toolkit
developed to optimize the parameters of various DFTB models in a fully automatized …

In this work, we derive and test a new automatized strategy to construct repulsive potentials
for the self-consistent charge density functional tight-binding (SCC-DFTB) method. This …

We employ the self-consistent-charge density-functional tight-binding (SCC− DFTB) method
for computing geometric, electronic, and vibrational properties for various topological …