title: The shell model for the exchange-correlation hole in the strong-correlation limit.
abstract: We present a model for the exchange-correlation hole and the exchange-correlation energy in the strong-correlation (SC) limit of density functional theory. The SC limit is useful in the construction of exchange-correlation functionals through interpolation of the adiabatic connection. The new approximation (referred to as shell model) is an improvement of the non-local radius (NLR) model recently proposed by Wagner and Gori-Giorgi [Phys. Rev. A 90, 052512 (2014)]. The NLR model does not correctly reproduce the limit of the strongly correlated homogeneous electron gas and this shortcoming is remedied by the shell model. As in the case of the NLR model, the spherically averaged electron density ρ(r,u)=∫dΩu4πρ(r+u) is the starting point for the construction of the shell model and it is also its computational bottleneck. We show how ρ(r, u), the NLR, and the shell model can be implemented efficiently. For this purpose, analytical integrals for the normalization and the energy density of the underlying holes are provided. Employing the shell model, we illustrate how improved adiabatic connection interpolations can be constructed.
authors: Department of Chemistry, Technische Universität Berlin, Strasse des 17 Juni 135, 10623 Berlin, Germany.
authors: Hilke
authors: H
authors: Bahmann
authors: Département de Chimie, Université de Montréal, C.P. 6128 Succursale A, Montréal, Québec H3C 3J7, Canada.
authors: Yongxi
authors: Y
authors: Zhou
authors: Département de Chimie, Université de Montréal, C.P. 6128 Succursale A, Montréal, Québec H3C 3J7, Canada.
authors: Matthias
authors: M
authors: Ernzerhof