495 citations · 947 across the 3 of their papers we have counts for
3 papers
Localized atomic basis set in the projector augmented wave method
Ask Hjorth Larsen, Marco Vanin, Jens Jørgen Mortensen +2
We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation i…
First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties
M. Vanin, J. Gath, K. S. Thygesen +1
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge f…
Graphene on metals: a Van der Waals density functional study
M. Vanin, J. J. Mortensen, A. K. Kelkkanen +3
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(…