BooksStandalone TitlesCollected Volumepp. 165–178

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

  • John P. Perdew

    Temple University, Philadelphia, United States of America
  • Jianwei Sun

    Tulane University, USA
The Lieb–Oxford lower bounds on the Coulomb energy, their importance to electron density functional theory, and a conjectured tight bound on exchange cover
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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 NN depends monotonically upon NN, and the NN\to\infty limit is a bound for all NN. 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.