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Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces

Journal article
Authors Kyuho Lee
Kristian Berland
Mina Yoon
Stig Andersson
Elsebeth Schröder
Per Hyldgaard
Bengt I. Lundqvist
Published in Journal of Physics: Condensed Matter
Volume 24
Issue 42
Pages artikel nr 424213
ISSN 0953-8984
Publication year 2012
Published at Department of Physics (GU)
Pages artikel nr 424213
Language en
Subject categories Chemical physics, Condensed Matter Physics, Surfaces and interfaces, Electronic structure, Structural and vibration physics, Computational physics, Surface and colloid chemistry, Chemical physics, Solid state chemistry, Quantum chemistry, Nano Technology, Engineering physics, Material physics with surface physics


Detailed physisorption data from experiment for the H2 molecule on low-index Cu surfaces challenge theory. Recently, density functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals (dispersion) forces. We show that the functional vdW-DF2 gives a potential-energy curve, potential-well energy levels and difference in lateral corrugation promisingly close to the results obtained by resonant elastic backscattering–diffraction experiments. The backscattering barrier is sensitive to the choice of exchange functional approximation. Further, the DFT-D3 and TS-vdW corrections to traditional DFT formulations are also benchmarked, and deviations are analyzed.

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