The correlation energy functional within the GW-RPA approximation: exact forms, approximate forms and challenges

TL;DR

This paper derives exact and approximate correlation energy functionals within the GW-RPA framework, highlighting computational advantages and the importance of physical constraints for meaningful results.

Contribution

It introduces new exact and approximate correlation energy expressions in GW-RPA, facilitating more efficient calculations and emphasizing the need for physical constraints.

Findings

Exact correlation energy as a sum over plasmon and interband energies

Approximate correlation energy based on screened interband transitions

Unphysical results from unconstrained extremization of functionals

Abstract

In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact expressions for the correlation energy within the GW-RPA approximation that are more amenable to computation and allow for developing efficient approximations to the self-energy operator and correlation energy. The exact form is a sum over differences between plasmon and interband energies. The approximate forms are based on summing over screened interband transitions. We also demonstrate that blind extremization of such functionals leads to unphysical results: imposing physical constraints on the allowed solutions (Green's functions) is necessary. Finally, we present some relevant numerical results for atomic systems.