Faddeev random-phase approximation for molecules

The Faddeev random-phase approximation is a Green’s function technique that makes use of Faddeev equations to couple the motion of a single electron to the two-particle–one-hole and two-hole–one-particle excitations. This method goes beyond the frequently used third-order algebraic diagrammatic construction method: all diagrams involving the exchange of phonons in the particle-hole and particle-particle channel are retained, but the phonons are now described at the level of the random-phase approximation, which includes ground-state correlations, rather than at the Tamm-Dancoff approximation level, where ground-state correlations are excluded. Previously applied to atoms, this paper presents results for small molecules at equilibrium geometry. © 2011 American Physical Society