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Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H(2) molecules on Cu(111), (100) and (110) surfaces.
MedLine Citation:
PMID:  23032859     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Detailed physisorption data from experiment for the H(2) 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.
Authors:
Kyuho Lee; Kristian Berland; Mina Yoon; Stig Andersson; Elsebeth Schröder; Per Hyldgaard; Bengt I Lundqvist
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Publication Detail:
Type:  Journal Article     Date:  2012-10-03
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  424213     Citation Subset:  IM    
Affiliation:
Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA.
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