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

Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated
(sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138 …

We present a consistent linear response formulation of the density functional based tight-
binding method for long-range corrected exchange-correlation functionals (LC-DFTB) …

This chapter provides a basic introduction to excited-state extensions of density functional
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …

The semiempirical orthogonalization-corrected OMx methods have recently been shown to
perform well in extensive ground-state benchmarks. They can also be applied to the …

Solar thermal fuels (STFs) offer a unique way of harnessing energy from the sun by
absorbing photons and storing the energy in a metastable photoisomerized state. The …

Computationally inspired design of organic electronic materials requires robust models of
not only the ground and excited electronic states but also of transitions between these …

We present a generalized formulation for the combination of the density functional tight
binding (DFTB) approach and the state-interaction state-average spin-restricted ensemble …

Computational simulations of light-mediated processes in organic compounds can deliver
mechanistic insights and accelerate the discovery of high-performance dyes, catalysts, and …