Improved Lieb-Oxford bound on the indirect and exchange energies

DOI10.1007/S11005-022-01584-5MaRDI QIDQ2079259zbMATH OpenOpenAlexWikidataFDO

Authors M. Lewin, E. H. Lieb, R. Seiringer

Publication date 29 September 2022

Published in Letters in Mathematical Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2203.12473

zbMATH Keywords

density functional theoryexchange energyindirect energyLieb-Oxford inequality

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Classical equilibrium statistical mechanics (general) (82B05) Computational density functional analysis in statistical mechanics (82M36)

Abstract: The Lieb-Oxford inequality provides a lower bound on the Coulomb energy of a classical system of $N$ identical charges only in terms of their one-particle density. We prove here a new estimate on the best constant in this inequality. Numerical evaluation provides the value 1.58, which is a significant improvement to the previously known value 1.64. The best constant has recently been shown to be larger than 1.44. In a second part, we prove that the constant can be reduced to 1.25 when the inequality is restricted to Hartree-Fock states. This is the first proof that the exchange term is always much lower than the full indirect Coulomb energy.

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Cited in

(3)

• A new estimate on the two-dimensional indirect Coulomb energy
• The Lieb-Oxford lower bounds on the Coulomb energy, their importance to electron density functional theory, and a conjectured tight bound on exchange
• Thermodynamic limit for the magnetic uniform electron gas and representability of density-current pairs

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Uses Software

• optimParallel
• GitHub

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