Restoring the point-and-charge gradient expansion for strong interaction density functionals

Read full text
Authors: Lucian A. Constantin, Faisal Naeem, Eduardo Fabiano, Fulvio Sarcinella, Fabio Della Sala
Cited by: 1
References: 113

Abstract

The strong-interaction functionals $W_\infty[n]$ and ${W'}_\infty[n]$ play an important role in the adiabatic-connection method of Density Functional Theory. The strictly-correlated electron approach can be used to exactly compute these functionals, yet calculations are computationally very expensive even for small electronic systems, and thus semilocal approximations have been proposed. In this work we develop a meta-generalized gradient approximation (meta-GGA) model for the strong-interaction functionals, enhanced point-and-charge (ePC), constructed from exact constraints. In particular, the ePC restores the second-order gradient expansion of the PC model, that is relevant for the equilibrium properties of Wigner crystals, and ensures the non-negativity of ${W'}_\infty[n]$. We assess the ePC model for atoms and various model systems: Hooke's atoms, two-electron exponential densities, s- and p-hydrogenic shells, quasi-two-dimensional infinite barrier model, perturbed uniform electron gas and H$_2$ dissociation. We prove a good overall accuracy of the ePC model, that achieves a broader applicability than any previous semilocal models.

Fields of Study & Subjects

Advanced Physical and Chemical Molecular Interactions Advanced Chemical Physics Studies Electronic and Structural Properties of Oxides

Publication details

Journal / source
Physical review. B./Physical review. B
Publisher
American Physical Society (APS)
Volume
113
Issue
8
Publication date
16 January 2026
Language
EN