Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

An extended semiempirical tight-binding model is presented, which is primarily designed for
the fast calculation of structures and noncovalent interaction energies for molecular systems …

We propose a novel, special purpose semiempirical tight binding (TB) method for the
calculation of structures, vibrational frequencies, and noncovalent interactions of large …

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 …

A new versatile code based on Python scripts was developed to calculate spin–orbit
coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is …

This paper reviews the basic principles of the density-functional tight-binding (DFTB)
method, which is based on density-functional theory as formulated by Hohenberg, Kohn and …

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 …

The liquid-phase exfoliation of tin (II) sulfide to produce SnS nanosheets in N-methyl-2-
pyrrolidone is reported. The material is characterized by Raman spectroscopy, atomic force …