Beyond Electrons: Correlation and Self-Energy in Multicomponent Density Functional Theory

Abstract

Post-Kohn-Sham methods are used to evaluate the ground-state correlation energy and the orbital self-energy of systems consisting of multiple flavors of different fermions. Starting from multicomponent density functional theory, suitable ways to arrive at the corresponding multicomponent random-phase approximation and the multicomponent Green's function $GW$ approximation, including relativistic effects, are outlined. Given the importance of both of this methods in the development of modern Kohn-Sham density functional approximations, this work will provide a foundation to design advanced multicomponent density functional approximations. Additionally, the $GW$ quasiparticle energies are needed to study light-matter interactions with the Bethe-Salpeter equation.

Keywords: Density Functional Calculations; Green's Function Methods; Quantum Chemistry; Random Phase Approximation; Relativistic Effects.