Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach

TL;DR

This paper introduces a modified static-remainder approach to significantly reduce the number of empty orbitals needed in GW calculations, making the process more efficient while maintaining accuracy for various systems.

Contribution

The authors develop a simple, effective scheme to approximate Coulomb-hole summations, decreasing computational cost in GW calculations without sacrificing accuracy.

Findings

Accurate self energies achieved with fewer empty orbitals.

Applicable to both bulk and molecular systems.

Reduces computational time in GW calculations.

Abstract

Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self energy. We propose a scheme to reduce the summation over empty states by the use of a modified static-remainder approximation, which is simple to implement and yields accurate self energies for both bulk and molecular systems requiring a small fraction of the typical number of empty orbitals.