1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

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 …

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 …

This article is a pedagogical introduction to density-functional tight-binding (DFTB) method.
We derive it from the density-functional theory, give the details behind the tight-binding …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

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 …

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …

The increasing need to simulate the dynamics of photoexcited molecular systems and
nanosystems in the subpicosecond regime demands new efficient tools able to describe the …

Electronic structure methods based on quantum mechanics (QM) are widely employed in the
computational predictions of the molecular properties and optoelectronic properties of …