论文标题
XC内核分析的混合XC功能的非经验混合系数
Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
论文作者
论文摘要
我们介绍了从具有单个混合系数（例如PBE0和PBE0-1/3）的混合功能计算的静态交换相关（XC）内核的分析。我们使用Hartree-Fock功能，仅交换PBE和仅相关的PBE将混合XC内核分解为交换和相关部件。该分解与均匀电子气体的静态XC内核和子系统功能方法中的通风气体模型相结合。这为我们提供了一种在环境和极端条件下混合系数非经验选择的工具。我们的分析提供了对混合系数变化在混合功能中的影响的物理见解，这具有巨大的实用价值。提出的方法是一般的，可用于其他类型的功能，例如筛选的混合动力车。
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.
