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arXiv · 2201.02599

Correlation energy of the uniform gas determined by ground state conditional probability density functional theory

Dennis Perchak·Ryan J. McCarty·Kieron Burke
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Abstract

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.

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Dennis Perchak, Ryan J. McCarty, Kieron Burke. 2022-01-07. Correlation energy of the uniform gas determined by ground state conditional probability density functional theory. https://doi.org/10.1103/physrevb.105.165143

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