One-dimensional Lieb-Oxford bounds.

J Chem Phys

Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

Published: June 2020

We investigate and prove Lieb-Oxford bounds in one dimension by studying convex potentials that approximate the ill-defined Coulomb potential. A Lieb-Oxford inequality establishes a bound of the indirect interaction energy for electrons in terms of the one-body particle density ρ of a wave function ψ. Our results include modified soft Coulomb potential and regularized Coulomb potential. For these potentials, we establish Lieb-Oxford-type bounds utilizing logarithmic expressions of the particle density. Furthermore, a previous conjectured form I(ψ)≥-C∫ρ(x)dx is discussed for different convex potentials.

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http://dx.doi.org/10.1063/5.0009419DOI Listing

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