Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

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 …

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 …

The geometric and electronic structure of catalytically relevant molybdenum carbide phases
(cubic δ-MoC, hexagonal α-MoC, and orthorhombic β-Mo2C) and their low Miller-index …

Gas sensor devices have traditionally comprised thin films of metal oxides, with tin oxide,
zinc oxide and indium oxide being some of the most common materials employed. With the …

We report the parametrization of the approximate density functional theory, DFTB3, for
magnesium and zinc for chemical and biological applications. The parametrization strategy …

A new self-consistent-charge density-functional tight-binding (SCC-DFTB) set of parameters
for Ti− X pairs of elements (X= Ti, H, C, N, O, S) has been developed. The performance of …

To more effectively describe the adsorption behavior between typical lead minerals and
flotation reagents, a parameterization method based on self-consistent-charge density …

Excited state dynamics at the nanoscale requires treatment of systems involving hundreds
and thousands of atoms. In the majority of cases, depending on the process under …

A new formulation of time-dependent density functional tight binding (TD-DFTB) is reported
in this paper. It is derived from the application of the linear response theory to the ground …