Density Functional Model for Nondynamic and Strong Correlation

TL;DR

This paper introduces a new density functional model that effectively captures nondynamic and strong correlation effects within Kohn-Sham DFT using only two empirical parameters, showing promising preliminary results.

Contribution

It presents a novel single-term density functional model derived from the adiabatic connection, capable of addressing nondynamic and strong correlation within a single-determinant framework.

Findings

Model recovers most nondynamic correlation during molecular dissociation

Performs reasonably for atomization energies

Uses only two nonlinear empirical parameters

Abstract

A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear empirical parameters. Preliminary tests show that the model recovers majority of nondynamic correlation during a molecular dissociation and at the same time performs reasonably for atomization energies. It demonstrates the feasibility of developing DFT functionals for nondynamic and strong correlation within the single-determinant KS scheme.