Thermal mean-field theories

Gu, Pinhao; Hirata, So

doi:10.1063/5.0235259

Title: Thermal mean-field theories

Journal Article · 03 December 2024 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0235259 · OSTI ID:2479513

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University of Illinois at Urbana-Champaign, IL (United States); University of Illinois at Urbana-Champaign
University of Illinois at Urbana-Champaign, IL (United States)

Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi–Dirac theory; thermal Hartree–Fock (HF) theory; two modifications of the thermal single-determinant and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Furthermore, thermal full-configuration-interaction theory is used as the benchmark.

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Research Organization:: University of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: SC0006028

OSTI ID:: 2479513

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 21 Vol. 161; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Thermal mean-field theories

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