范德华束缚的特征：耦合常数标度分析
Signatures of van der Waals binding: a coupling-constant scaling analysis
摘要：
范德华（vdW）密度泛函（vdW-DF）方法[ROPP 78，066501（2015）]通过跟踪电子对及其相关交换相关空穴之间的电动耦合效应来描述色散或vdW结合。这是在非局域相关能量项$E_c^{nl}$中完成的，它允许在Kohn-Sham方案中进行密度泛函理论计算。然而，映射的性质vdW力在完全相互作用的材料系统中，它是必要的，以补偿相关的动力学相关的能量效应。在这里，我们提出了一个耦合常数标度分析，也允许我们计算的动力学相关能量$T_c^{nl}$，这是特定的vdw-DF帐户的非本地相关性。因此，我们提供了一个空间分辨分析的总非本地相关结合，包括VDW力，在共价键和非共价键合系统。我们发现，动力学相关能量效应发挥了重要作用，在帐户的vdW或分子之间的色散相互作用。我们还发现，我们在我们的全相互作用映射中揭示的签名通常是由$E_c^{nl}$结合贡献的空间变化给出的，至少在定性讨论中是这样。此外，我们的完整映射表明，总的非局域相关绑定集中在口袋中的稀疏电子分布之间的材料碎片。
英文摘要：
The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term $E_c^{nl}$, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in the fully interacting materials system, it is necessary to compensate for associated kinetic-correlation energy effects. Here we present a coupling-constant scaling analysis that also permits us to compute the kinetic-correlation energy $T_c^{nl}$ that is specific to the vdW-DF account of nonlocal correlations. We thus provide a spatially-resolved analysis of the total nonlocal-correlation binding, including vdW forces, in both covalently and non-covalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. We also find that the signatures that we reveal in our full-interaction mapping are typically given by the spatial variation in the $E_c^{nl}$ binding contributions, at least in a qualitative discussion. Furthermore, our full mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.
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