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 …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

Quantum mechanical embedding methods hold the promise to transform not just the way
calculations are performed, but to significantly reduce computational costs and improve …

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional
Theory (DFT) by neglect and approximation of electronic integrals. Thereby, parameters are …

Short-range repulsion within intermolecular force fields is conventionally described by either
Lennard-Jones (A/r 12) or Born–Mayer (A exp (− Br)) forms. Despite their widespread use …

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 …

We discuss the description of water and hydration effects that employs an approximate
density functional theory, DFTB3, in either a full QM or QM/MM framework. The goal is to …

In this perspective article, I discuss several research topics relevant to quantum mechanical
(QM) methods in biophysical and biochemical applications. Due to the immense complexity …