Matthias Scheffler

TL;DR: It is shown that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule, and the van der Waals radii and the damping function in the C6R(-6) correction method for density-functional theory calculations.

TL;DR: The construction of transferable, hierarchical basis sets are demonstrated, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set, since all basis functions are strictly localized.

TL;DR: The interesting result of the studied systems is that the difference in bond strengths between the ``normal'' and substitutional geometries is sufficiently large to kick out a surface Al atom.

TL;DR: In this article, the Gibbs free energy was calculated to determine the lowest energy structure of a transition metal oxide surface in thermodynamic equilibrium with an oxygen-rich environment, and it was shown that the commonly assumed stoichiometric termination is only favorable at low oxygen chemical potentials, i.e., low pressures and/or high temperatures.

TL;DR: It is shown that the screening and the many-body vdW energy play a significant role even for rather small molecules, becoming crucial for an accurate treatment of conformational energies for biomolecules and binding of molecular crystals.