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

Autor:	Perchak, Dennis, McCarty, Ryan J., Burke, Kieron
Rok vydání:	2022
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.105.165143
Popis:	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. Comment: Corrected typos, minor changes in text and notation for clarity and continuity with other work, results unchanged
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2201.02599 Zobrazit plný text záznamu View this record from Arxiv