The local density approximation in density functional theory

DOI10.2140/PAA.2020.2.35MaRDI QIDQ2289358zbMATH OpenOpenAlexFDO

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

Publication date 28 January 2020

Published in Pure and Applied Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1903.04046

zbMATH Keywords

statistical mechanicsdensity functional theoryuniform electron gasSchrödinger operators

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Molecular physics (81V55) Quantum equilibrium statistical mechanics (general) (82B10) Computational density functional analysis in statistical mechanics (82M36)

Abstract: We give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density (the lowest possible energy of all quantum states having this density) and the integral over the Uniform Electron Gas energy of this density. The error involves gradient terms and justifies the use of the Local Density Approximation in the situation where the density is very flat on sufficiently large regions in space.

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Cited in

(33)

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