Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-02826Görlitz, Germany.
Information Services and Computing, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328Dresden, Germany.
J Phys Chem Lett. 2023 Feb 9;14(5):1326-1333. doi: 10.1021/acs.jpclett.2c03670. Epub 2023 Feb 1.
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 non-empirical choice of the mixing coefficient under 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 types of functionals like screened hybrids.
我们分析了由单一混合系数（如 PBE0 和 PBE0-1/3）的混合泛函计算得出的静态交换关联（XC）核。我们使用 Hartree-Fock 泛函、仅交换的 PBE 和仅相关的 PBE 将混合 XC 核分解为交换和相关部分。这种分解与均匀电子气和子系统泛函内的 Airy 气体模型的静态 XC 核的精确数据相结合，为我们提供了在环境和极端条件下非经验选择混合系数的工具。我们的分析提供了对混合泛函中混合系数变化影响的物理见解，这具有巨大的实际价值。所提出的方法具有通用性，可以用于像屏蔽混合泛函这样的其他类型的泛函。
