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

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 …

Density-functional based tight-binding (DFTB) is an efficient quantum mechanical method
that can describe a variety of systems, going from organic and inorganic compounds to …

Bioelectronics moves toward designing nanoscale electronic platforms that allow in vivo
determinations. Such devices require interfacing complex biomolecular moieties as the …

In a previous paper [Dou et al., J. Chem. Phys. 142, 084110 (2015)], we have introduced a
surface hopping (SH) approach to deal with the Anderson-Holstein model. Here, we address …

Recently, several experiments demonstrated the stability of chain-like carbon nanowires
bridged between graphene nanoribbons, paving the way for potential applications in …

We develop a Floquet surface hopping approach to deal with nonadiabatic dynamics of
molecules near metal surfaces subjected to time-periodic drivings from strong light–matter …

The adsorption sites of the top and hollow on the close-packed surfaces of transition metals
are well known. In this paper, which site is more preferred for the adsorption of atoms and …

Regiospecific synthetic methods have been developed for the assembly of unsymmetric
conjugated molecular frameworks containing 2, 5-diethynylpyridyl-and 2, 5 …

We describe the ab initio nonequilibrium Green's function method for electron-transport
calculations in nanoscale devices based on the “efficient molecular-orbital approach.” This …