The Lieb-Oxford lower bounds on the Coulomb energy, their importance to electron density functional theory, and a conjectured tight bound on exchange

zbMATH Open1500.81074arXiv2206.09974MaRDI QIDQ2164151FDOQ2164151

Jianwei Sun, John P. Perdew

Publication date: 12 August 2022

Abstract: Lieb and Oxford (1981) derived rigorous lower bounds, in the form of local functionals of the electron density, on the indirect part of the Coulomb repulsion energy. The greatest lower bound for a given electron number N depends monotonically upon N, and the N-> infinity limit is a bound for all N. These bounds have been shown to apply to the exact density functionals for the exchange- and exchange-correlation energies that must be approximated for an accurate and computationally efficient description of atoms, molecules, and solids. A tight bound on the exact exchange energy has been derived therefrom for two-electron ground states, and is conjectured to apply to all spin-unpolarized electronic ground states. Some of these and other exact constraints have been used to construct two generations of non-empirical density functionals beyond the local density approximation: the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA.

Full work available at URL: https://arxiv.org/abs/2206.09974

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Mathematics Subject Classification ID

Density estimation (62G07) Measures of association (correlation, canonical correlation, etc.) (62H20) Electromagnetic interaction; quantum electrodynamics (81V10) Atomic physics (81V45) Molecular physics (81V55) Statistical mechanics of solids (82D20) Computational density functional analysis in statistical mechanics (82M36) Particle exchange symmetries in quantum theory (general) (81V72)

Cited In (4)

• o(4,2)×o(4,2) group theoretical expression of the interelectronic Coulomb potential
• Classical density functional theory: representability and universal bounds
• On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional
• Improved Lieb-Oxford bound on the indirect and exchange energies

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