标题： 杂化XC泛函的非经验混合系数来自XC核的分析 显示英文标题

标题： Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel

摘要： 我们对从具有单一混合系数的杂化泛函（如 PBE0 和 PBE0-1/3）计算得到的静态交换相关（XC）核进行了分析。 我们使用 Hartree-Fock 泛函、仅交换的 PBE 和仅相关的 PBE 将杂化 XC 核分解为交换部分和相关部分。 这种分解结合了均匀电子气和一个 Airy 气模型在子系统泛函方法中的静态 XC 核的精确数据。 这使我们能够在常温和极端条件下非经验地选择混合系数。 我们的分析提供了关于杂化泛函中混合系数变化影响的物理见解，这对实际应用具有巨大价值。 所提出的方法是通用的，可以用于其他类型的泛函，如屏蔽杂化泛函。 显示英文摘要

摘要： We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts using the Hartree-Fock functional, the exchange-only PBE, and the correlation-only PBE. This decomposition is combined with exact data for the static XC kernel of the uniform electron gas and an Airy gas model within a subsystem functional approach. This gives us a tool for the nonempirical choice of the mixing coefficient at ambient and extreme conditions. Our analysis provides physical insights into the effect of the variation of the mixing coefficient in hybrid functionals, which is of immense practical value. The presented approach is general and can be used for other type of functionals like screened hybrids.