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

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.

References in corpus (5)

• Truncation of Periodic Image Interactions for Confined Systems
• Optical excitations in organic molecules, clusters and defects studied by first-principles Green's function methods
• GW quasi-particle spectra from occupied states only
• GW method with the self-consistent Sternheimer equation
• Enhanced Static Approximation to the Electron Self-Energy Operator for Efficient Calculation of Quasiparticle Energies

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