Selfconsistent random phase approximation methods

This Perspective reviews recent efforts toward selfconsistent calculations of ground-state energies within the random phase approximation (RPA) in (generalized) Kohn–Sham (KS) density functional theory context. Since RPA correlation energy explicitly depends on non-interacting KS potential, an additional condition to determine as a is necessary. observation leads concept selfconsistency (FSC), which requires that equals interacting defined derivative with respect external potential. While all existing schemes violate FSC, generalized semicanonical projected (GKS-spRPA) method takes step satisfying it. systematic improvements densities, binding curves, reference state stability, and molecular properties compared non-selfconsistent well optimized effective potential RPA. GKS-spRPA orbital accurately approximate valence core ionization potentials, even electron affinities non-valence bound anions. The computational cost performance are those related schemes, including GW optimization methods, limitations discussed. Large differences between densities observed absence FSC well-rounded suggest should be via for potential-dependent functionals.