Ground State Properties of Simple Elements from GW Calculations

TL;DR

This paper introduces a new self-consistent GW method using finite-temperature Hartree-Fock wave functions and FLAPW, accurately calculating ground state properties of simple elements like Na, Al, and Si.

Contribution

It presents a novel self-consistent GW implementation that improves the calculation of ground state properties using full potential methods.

Findings

Accurately predicts lattice parameters for Na, Al, and Si.

Shows good agreement with experimental data.

Demonstrates the effectiveness of the finite-temperature GW approach.

Abstract

A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear augmented plane wave (FLAPW) method at each iteration of a self-consistent cycle. With our approach we are able to calculate total energy as a function of the lattice parameter. Ground state properties calculated for Na, Al, and Si compare well with experimental data.