The Dissection Algorithm for the Second‐Born Self‐Energy

Abstract

Here, an algorithm to efficiently compute the second‐Born self‐energy of many‐body perturbation theory is described. The core idea consists in dissecting the set of all four‐index Coulomb integrals into properly chosen subsets, thus avoiding to loop over those indices for which the Coulomb integrals are zero or negligible. The scaling properties of the algorithm with the number of basis functions is discussed. The computational gain is demonstrated in the case of one‐particle Kohn–Sham basis for organic molecules.