Self-consistent local GW method: Application to 3d and 4d metals

TL;DR

This paper introduces a self-consistent local GW method with a one-site approximation for calculating the electronic structure of 3d and 4d transition metals, showing promising agreement with experiments and traditional methods.

Contribution

The paper presents a novel self-consistent local GW approach employing a one-site approximation, enhancing the accuracy of electronic structure calculations for transition metals.

Findings

Results agree well with experimental spectra

Method outperforms traditional local density approaches

Suitable as a starting point for advanced many-body studies

Abstract

Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The results are compared with traditional local density approach and with experimental XPS and BIS spectra. Our results indicate that this technique can be used as a practical starting point for more sophisticated many-body studies of realistic electronic structures.