Improved analytical representation of combinations of Fermi-Dirac integrals for finite-temperature density functional calculations

DOI10.1016/j.cpc.2015.03.002zbMath1375.81257arXiv1411.5846OpenAlexW2003611180MaRDI QIDQ1682416

S. B. Trickey, Valentin V. Karasiev, Debajit Chakraborty

Publication date: 30 November 2017

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1411.5846

zbMATH Keywords

exchange free energyfinite-temperature density functional theorygradient expansionnoninteracting orbital-free free energy

Mathematics Subject Classification ID

Many-body theory; quantum Hall effect (81V70)

Related Items (1)

Extended first-principles molecular dynamics model for high temperature simulations in the \textsc{Abinit} code: application to warm dense aluminum

Cites Work

• The Padé approximant
• Complete asymptotic expansions of the Fermi–Dirac integrals Fp(η)=1/Γ(p+1)∫∞[εp/(1+eε−η)dε]
• The Fermi-Dirac integrals $$\mathcal{F}_p (\eta ) = (p!)^{ - 1} \int\limits_0^\infty {\varepsilon ^p (e^{\varepsilon - \eta } + 1} )^{ - 1} d\varepsilon $$
• Rational Chebyshev approximations for Fermi-Dirac integrals of orders -1/2, 1/2 and 3/2
• Equations of State of Elements Based on the Generalized Fermi-Thomas Theory

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