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.
Supplementary materials
Title
Auxiliary basis set file
Description
Auxiliary basis set for quantum proton, in Turbomole format
Actions
Title
Basis set file
Description
Modified electronic basis set for quantum proton
Actions
Title
Structures
Description
Structures used in calculations, in xyz format
Actions