Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit.

ABSTRACT: Adiabatic connection models (ACMs), which interpolate between the limits of weak and strong interaction, are powerful tools to build accurate exchange-correlation functionals. If the exact weak-interaction expansion from the second-order perturbation theory is included, a self-consistent implementation of these functionals is challenging and still absent in the literature. In this work, we fill this gap by presenting a fully self-consistent-field (SCF) implementation of some popular ACM functionals. While using second-order perturbation theory at weak interactions, we have also introduced new generalized gradient approximations (GGAs), beyond the usual point-charge-plus-continuum model, for the first two leading terms at strong interactions, which are crucial to ensure robustness and relia

SUBMITTER: Smiga S 

PROVIDER: S-EPMC9558377 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature