Optimized effective potential method with exact exchange and static RPA correlation

TL;DR

This paper introduces a density-functional method combining exact exchange with static RPA correlation, avoiding local density approximations, and demonstrates accurate electronic structure predictions for transition metals.

Contribution

The method uniquely integrates exact exchange with static RPA correlation without relying on LDA, improving accuracy in electronic structure calculations.

Findings

Correlation potential significantly affects eigenvalues and magnetic moments.

Results closely match experimental data and LDA predictions.

Method provides a new approach for transition metal electronic structure analysis.

Abstract

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange and the correlation energies in the random-phase approximation. The functional derivative of the correlation energy with respect to the density is obtained within a static approximation. For transition metals, it is shown that the correlation potential gives rise to a large contribution which has the opposite sign to the exchange potential. Resulting eigenvalue dispersions and the magnetic moments are very close to those of LDA's and the experiments.