期刊论文详细信息
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】
Free