A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules

TL;DR

This paper introduces a fully variational pseudo-self-interaction correction method that improves the ab-initio description of correlated oxides and molecules, enabling accurate calculation of electronic and structural properties.

Contribution

It presents a new variational formulation of the VPSIC approach, allowing for total-energy based property calculations, which was not possible with previous implementations.

Findings

Good accuracy in electronic property predictions

Accurate structural property descriptions

Applicable to both oxides and molecules

Abstract

We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively. The new method is essentially equivalent to the previous version for what concern the electronic properties, but it can be exploited to calculate total-energy derived properties as well, such as forces and structural optimization. We apply the method to a variety of test cases including both non-magnetic and magnetic correlated oxides and molecules, showing a generally good accuracy in the description of both structural and electronic properties.