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Dispersive and Covalent Interactions Between Graphene and Metal Surfaces from the Random Phase Approximation
T. Olsen, J. Yan, J. J. Mortensen +1
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For the…
Linear density response function in the projector-augmented wave method: Applications to solids, surfaces, and interfaces
Jun Yan, Jens. J. Mortensen, Karsten W. Jacobsen +1
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric propert…
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new e…