Evaluation of a density functional with account of van der Waals forces using experimental data of H-2 physisorption on Cu(111)

Article

关键词: EXCHANGE-CORRELATION ENERGY;    THOMAS-FERMI MODEL;    SURFACE;    APPROXIMATION;    ACCURATE;    HELIUM;    ATOMS;   

DOI  :  10.1103/PhysRevB.84.193408

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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