Université de Lorraine, CRM, UMR 7036, 54506 Vandœuvre-lès-Nancy, France.
CNRS, CRM, UMR 7036, 54506 Vandœuvre-lès-Nancy, France.
J Chem Phys. 2018 Feb 14;148(6):064112. doi: 10.1063/1.5018818.
Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor et al.'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many-body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.
七种方法，包括三种范德华密度泛函（vdW-DFs）和 Tkatchenko-Scheffler（TS）方法的四个不同变体，在 A24、L7 和 Taylor 等人的“盲”测试集中进行了测试。结果发现，对于这些体系，vdW-DFs 的性能优于 TS 方法。特别是，vdW-DF-cx 泛函给出的结合能最接近参考值，而 TS 的多体修正并不总是导致对分子体系描述的改善。鉴于这些结果，讨论了进一步改进描述范德华相互作用的几个方向。
