DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

B. Hourahine, B. Aradi et al., J. Chem. Phys. 152, 124101 (2020)

"DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives."

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros, Wei Liu, Nicola Ferri, Karsten Reuter, Alexandre Tkatchenko, Prog. Surf. Sci. 91, 72-100 (2016)

By reviewing experiment and calculation data for structures and energies, we compose a benchmark database for molecules on metal surfaces.