Electronic structure of Pu and Am metals by self consistent relativistic GW

TL;DR

This paper applies a self-consistent relativistic GW method to study the electronic structures of Pu and Am metals, emphasizing the importance of relativistic effects and self-consistency for accurate results.

Contribution

It introduces a real-space, Matsubara time implementation of the self-consistent relativistic GW method for actinide metals.

Findings

Relativistic effects significantly influence electronic structure calculations.

Self-consistent GW results align better with experimental data than LDA or QP approximations.

The method highlights the importance of relativistic and self-consistent effects in actinide metals.

Abstract

We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's time. We compare our GW results with the calculations using local density (LDA) and quasiparticle (QP) approximations and also with scalar-relativistic calculations. By comparing our calculated electronic structures with experimental data, we highlight the importance of both relativistic effects and effects of self-consistency in this GW calculation.