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 review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

We introduce a novel methodology for simulating the excited-state dynamics of extensive
molecular aggregates in the framework of the long-range corrected time-dependent density …

We report on quantum dynamical simulations of exciton diffusion in an oligo (para-
phenylene vinylene) chain segment with 20 repeat units (OPV-20) at finite temperature …

We present an efficient approach for surface hopping-based nonadiabatic dynamics in the
condensed phase. For the systems studied, a restricted Kohn–Sham orbital formulation of …

The understanding of excimer formation and its interplay with the singlet-correlated triplet
pair state 1 (TT) is of high significance for the development of efficient organic electronics …

Understanding photoluminescent mechanisms has become essential for photocatalytic,
biological, and electronic applications. Unfortunately, analyzing excited state potential …

Assemblies of photochromic molecules feature exciton states, which govern photochemical
and photophysical processes in multichromophoric systems. Understanding the …

A recent implementation of time-dependent tight-binding density functional theory is
employed in excited state molecular dynamics for the investigation of the fluorescence …

The Tully's fewest switches surface hopping algorithm is implemented within the framework
of the time-dependent density functional based tight binding method (TD-DFTB) to simulate …