Strong correlation in Kohn-Sham density functional theory

Abstract

We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-electron interaction into an effective local one-body potential. We test our approach on quasi-one-dimensional systems, showing that it captures essential features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.

5 pages, 4 figures; new version largely rewritten to clarify many points, and with one new figure showing the exchange-correlation potentials. Final version accepted in Phys. Rev. Lett

References in corpus (5)

• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Incipient Wigner Localization in Circular Quantum Dots
• Strictly correlated uniform electron droplets
• Adiabatic Connection for Strictly-Correlated Electrons
• Density-functional theory of inhomogeneous electron systems in thin quantum wires

Cited by in corpus (5)

• Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
• Relevance of coordinate and particle-number scaling in density functional theory
• Towards the Kantorovich dual solution for strictly correlated electrons in atoms and molecules
• Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
• Numerical methods for a Kohn-Sham density functional model based on optimal transport