How to make electrons avoid each other: a nonlocal radius for strong correlation

2014/08/21 by Lucas O. Wagner, Wagner, Lucas O., Paola Gori‐Giorgi +1
Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum and electron transport phenomena #Strongly Correlated Electrons (cond-mat.str-el) #Surface and Thin Film Phenomena

paper · pdf · doi:10.48550/arxiv.1408.5426

openalex publication_date 2014/08/21 · openalex created_date 2016/07/22 · openalex updated_date 2026/07/28

Abstract

We present here a model of the exchange-correlation hole for strongly correlated systems using a simple nonlocal generalization of the Wigner--Seitz radius. The model behaves similarly to the strictly correlated electron approach, which gives the infinitely correlated limit of density functional theory. Unlike the strictly correlated method, however, the energies and potentials of this model can be presently calculated for arbitrary geometries in three dimensions. We discuss how to evaluate the energies and potentials of the nonlocal model, and provide results for many systems where it is also possible to compare to the strictly correlated electron treatment.

Citations

• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• On the Interaction of Electrons in Metals
• Density-functional thermochemistry. III. The role of exact exchange
• Self-Consistent Equations Including Exchange and Correlation Effects

Related

• Electronic structure without exchange?
• Simple fully non-local density functionals for the electronic repulsion energy
• Exchange-correlation functionals via local interpolation along the adiabatic connection
• The strictly-correlated electron functional for spherically symmetric systems revisited
• Nonlocal potentials in independent-electron models