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首页> 外文期刊>Physical Review X >Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
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Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

机译：基于元广义梯度近似的多功能范德·瓦斯密度函数

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摘要

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16?? for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.
机译：构建“最佳世界”范德华（VDW）密度函数，无缝补充强制和适当规范的（扫描）元广泛的梯度近似，用于与远程的短和中间范围的相互作用VDW互动从R VV 10，修订的Vydrov-van Voorhis非局部相关功能。得到的扫描+ R VV 10是迄今为止迄今为止的迄今为止的VDW密度官能的唯一功能，以及28层层中的腔内晶格常数。通过其在分子之间的22个相互作用的良好性能，进一步证明了各种键合的其多功能性;凝聚力和50固体的晶格常数;苯分子对凝固金属表面的吸附能量和距离; Cu（111），Ni（111）和Co（0001）表面上的石墨烯的结合能量曲线;和稀土固体。我们认为良好的半象征近似应该（扫描）通过其交换项捕获中间范围VDW。我们发现了8到16之间的VDW相互作用的有效范围？对于这里考虑的系统，表明这种相互作用在较大的距离下可忽略较小，在较大的距离达到其渐近幂律衰减。

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