真实金属表面的性质：密度泛函半定域性和范德华非定域性的影响
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
摘要：
我们计算了Al，Cu，Ru，Rh，Pd，Ag，Pt和Au的清洁（111），（110）和（100）表面的表面能，功函数和层间表面弛豫。这些金属表面中的许多具有技术或催化应用。我们将实验参考值与局部密度近似（LDA）、Perdew-Burke-Ernzerhof（PBE）广义梯度近似（GGA）、PBESol（固体PBE）GGA、SCAN元GGA和SCAN+ rVV 10（具有远程范德华或vdW校正的SCAN）的参考值进行比较。与不确定的实验值最接近的协议是通过最简单的密度泛函（LDA）和最复杂的通用（SCAN+ rVV 10）。长程vdW相互作用使表面能增加约10%，功函数增加约1%。LDA通过比通常更强的误差消除作用来处理金属表面。PBE产生最被低估和大概最不准确的表面能和功函数。表面能内的无规相近似（RPA）也报告。层间弛豫从不同的泛函是在合理的协议彼此，通常与实验。
英文摘要：
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic applications. We compare experimental reference values to those of the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), the PBEsol (PBE for solids) GGA, the SCAN meta-GGA, and SCAN+rVV10 (SCAN with a long-range van der Waals or vdW correction). The closest agreement with uncertain experimental values is achieved by the simplest density functional (LDA) and by the most sophisticated general-purpose one (SCAN+rVV10). The long-range vdW interaction increases the surface energies by about 10%, and the work functions by about 1%. LDA works for metal surfaces through a stronger-than-usual error cancellation. PBE yields the most-underestimated and presumably least accurate surface energies and work functions. Surface energies within the random phase approximation (RPA) are also reported. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment.
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