范德瓦尔斯力
伦敦分散部队
密度泛函理论
色散(光学)
化学物理
吸附
范德瓦尔斯曲面
水准点(测量)
分子
范德瓦尔斯株
物理
材料科学
计算化学
统计物理学
化学
范德瓦尔斯半径
物理化学
量子力学
大地测量学
地理
作者
Jiří Klimeš,David R. Bowler,Angelos Michaelides
标识
DOI:10.1088/0953-8984/22/2/022201
摘要
The non-local van der Waals density functional (vdW-DF) of Dion et al (2004 Phys. Rev. Lett. 92 246401) 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.
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