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arXiv · 1206.0775

Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces

Kyuho Lee·Kristian Berland·Mina Yoon·Stig Andersson·Elsebeth Schroder·Per Hyldgaard·Bengt I. Lundqvist
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Abstract

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 found selective for 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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Kyuho Lee, Kristian Berland, Mina Yoon, Stig Andersson, Elsebeth Schroder, Per Hyldgaard, Bengt I. Lundqvist. 2012-06-04. Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces. https://doi.org/10.1088/0953-8984%2F24%2F42%2F424213

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