期刊
PHYSICAL REVIEW B
卷 84, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.193408
关键词
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资金
- Swedish Research Council
- Lundbeck Foundation
- NSF [DMR-0801343]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0801343] Funding Source: National Science Foundation
Detailed experimental data for physisorption potential-energy curves of H-2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van der Waals forces. We show that one functional, denoted vdW-DF2, gives a potential-energy curve promisingly close to the experiment-derived physisorption-energy curve. The comparison also gives indications for further improvements of the functionals.
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