The local density approximation in density functional theory

DOI10.2140/PAA.2020.2.35zbMATH Open1435.35320arXiv1903.04046OpenAlexW3102815970MaRDI QIDQ2289358FDOQ2289358

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

Publication date: 28 January 2020

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

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.

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

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zbMATH Keywords

[https://portal.mardi4nfdi.de/w/index.php?title=+Special%3ASearch&search=Schr%EF%BF%BD%EF%BF%BDdinger+operators&go=Go Schr��dinger operators]statistical mechanicsdensity functional theoryuniform electron gas

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)

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Cited In (33)

• Mixed state representability of entropy-density pairs
• Floating Wigner crystal and periodic jellium configurations
• Differential equations of quantum mechanics
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• The nonlinear Schrödinger equation for orthonormal functions. II: Application to Lieb-Thirring inequalities
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• Mean-field model for the junction of two quasi-1-dimensional quantum Coulomb systems
• An external dual charge approach to the multimarginal optimal transport with Coulomb cost
• Mini-workshop: Mathematics of many-body fermionic systems. Abstracts from the mini-workshop held October 29 -- November 4, 2023
• Building Kohn-Sham potentials for ground and excited states
• Coulomb and Riesz gases: The known and the unknown
• The validity of the local density approximation for smooth short range interaction potentials
• Title not available (Why is that?)
• Coupled-Cluster theory revisited
• Lieb's most useful contribution to cal theory?
• Lieb variation principle in density-functional theory
• On robust density fitting in molecules and extended systems
• The work of Elliott Lieb
• Universal diagonal estimates for minimizers of the Levy-Lieb functional
• Thermodynamic limit for the magnetic uniform electron gas and representability of density-current pairs
• Local Density Approximations for the Energy of a Periodic Coulomb Model
• Analyticity of the one-particle density matrix
• Born-Oppenheimer potential energy surfaces for Kohn-Sham models in the local density approximation
• On the spectrum of the one-particle density matrix
• Mathematical density and density matrix functional theory (DFT and DMFT)
• Body-ordered approximations of atomic properties
• Classical density functional theory: representability and universal bounds
• Improved Lieb-Oxford bound on the indirect and exchange energies
• A simple approach to Lieb-Thirring type inequalities
• Eigenvalue asymptotics for the one-particle density matrix
• Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation

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