Thermal mean-field theories

Pinhao Gu; So Hirata

doi:10.1063/5.0235259

Thermal mean-field theories

Research output: Contribution to journal › Article › peer-review

Abstract

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 approximation of Kaplan and Argyres, Ann. Phys. 92, 1–24 (1975); and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Thermal full-configuration-interaction theory is used as the benchmark.

Original language	English (US)
Article number	214108
Journal	Journal of Chemical Physics
Volume	161
Issue number	21
Early online date	Dec 4 2024
DOIs	https://doi.org/10.1063/5.0235259
State	Published - Dec 7 2024

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/5.0235259

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abstract = "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 approximation of Kaplan and Argyres, Ann. Phys. 92, 1–24 (1975); and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Thermal full-configuration-interaction theory is used as the benchmark.",

author = "Pinhao Gu and So Hirata",

note = "This work was supported by the U.S. Department of Energy (DoE), Office of Science, Office of Basic Energy Sciences, under Grant No. DE-SC0006028 and the Center for Scalable Predictive methods for Excitations and Correlated phenomena (SPEC), which is funded by the U.S. DoE, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, as part of the Computational Chemical Sciences (CCS) program at Pacific Northwest National Laboratory (PNNL) under Grant No. FWP 70942. PNNL is a multi-program national laboratory operated by Battelle Memorial Institute for the U.S. DoE. S.H. is a Guggenheim Fellow of the John Simon Guggenheim Memorial Foundation.",

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N2 - 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 approximation of Kaplan and Argyres, Ann. Phys. 92, 1–24 (1975); and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Thermal full-configuration-interaction theory is used as the benchmark.

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Thermal mean-field theories

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