تقرير
Correlation energy of the uniform gas determined by ground state conditional probability density functional theory
| العنوان: | Correlation energy of the uniform gas determined by ground state conditional probability density functional theory |
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| المؤلفون: | Perchak, Dennis, McCarty, Ryan J., Burke, Kieron |
| سنة النشر: | 2022 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics |
| الوصف: | 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 |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.105.165143 |
| URL الوصول: | http://arxiv.org/abs/2201.02599 |
| رقم الأكسشن: | edsarx.2201.02599 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.105.165143 |
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