Robust analytic continuation approach to many-body GW calculations

Abstract

The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging contour-deformation and analytic-continuation techniques, we show on the basis of extensive calculations for large molecular sets that it is preferable to perform an analytic continuation of the dynamically screened Coulomb potential $W$ rather than the much more structured self-energy operator. The case of states lying far away from the gap, including core states, is addressed by generalizing the analytic continuation scheme, accounting further for quasiparticle lifetimes.

Cited by in corpus (5)

• Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach
• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• Low-scaling $GW$ with benchmark accuracy and application to phosphorene nanosheets
• Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies
• Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach