Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces
Journal article, 2012

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.


Kyuho Lee

Rutgers, The State University of New Jersey

Kristian Berland

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Mina Yoon

Oak Ridge National Laboratory

Stig Andersson

University of Gothenburg

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Bengt Lundqvist

Chalmers, Applied Physics, Materials and Surface Theory

Journal of Physics Condensed Matter

0953-8984 (ISSN)

Vol. 24 42 artikel nr 424213- 424213

Subject Categories

Inorganic Chemistry

Physical Chemistry

Other Engineering and Technologies

Other Engineering and Technologies not elsewhere specified

Atom and Molecular Physics and Optics

Other Physics Topics

Theoretical Chemistry

Nano Technology

Condensed Matter Physics

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)


Materials Science


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)



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