范德瓦尔斯密度泛函的化学精确度
Chemical accuracy for the van der Waals density functional
摘要：
Dion等人的非局部范德华密度泛函（vdW-DF）[Phys. Rev. Lett. 92，246401（2004）]是有效处理分散体结合体系的非常有前途的方案。我们在这里表明，vdw-DF的准确性可以显着提高分散和氢键复合物通过明智地选择其潜在的交换功能。新的和已发表的交换泛函确定，提供更好的化学准确性比VDW-DF的S22基准集弱相互作用的二聚体和水簇。还获得了水在盐上的吸附的改进性能。
英文摘要：
The non-local van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be dramatically improved both for dispersion and hydrogen bonded complexes through the judicious selection of its underlying exchange functional. New and published exchange functionals are identified that deliver much better than chemical accuracy from vdW-DF for the S22 benchmark set of weakly interacting dimers and for water clusters. Improved performance for the adsorption of water on salt is also obtained.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
