论文标题
均匀气体的相关能量由基态条件概率密度功能理论确定
Correlation energy of the uniform gas determined by ground state conditional probability density functional theory
论文作者
论文摘要
有条件的概率密度功能理论（CP-DFT）是一种正式的精确方法，用于在不评估明确的能量功能的情况下从Kohn-Sham DFT中找到相关能量。我们介绍了如何为地面均匀气体生成准确的交换相关能。我们还在CP反平行自旋计算中使用交换孔来提取高密度极限。我们为此问题提供了高度准确的分析解决方案，显示了其相对于Kohn-Sham的性能，并且在高温下可能很有用。我们探索了CP电位的几个近似值。将结果与交换相关能和孔的准确参数化进行了比较。
Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate exchange-correlation energies for the ground-state uniform gas. We also use the exchange hole in a CP antiparallel spin calculation to extract the high-density limit. We give a highly accurate analytic solution to the Thomas-Fermi model for this problem, showing its performance relative to Kohn-Sham and may be useful at high temperatures. We explore several approximations to the CP potential. Results are compared to accurate parameterizations for both exchange-correlation energies and holes.
