CONFIGURATION MIXING WITHIN THE ENERGY DENSITY FUNCTIONAL FORMALISM: PATHOLOGIES AND CURES

Abstract

Configuration mixing calculations performed in terms of the Skyrme/Gogny Energy Density Functional (EDF) rely on extending the Single-Reference energy functional into non-diagonal EDF kernels. The standard way to do so, based on an analogy with the pure Hamiltonian case and the use of the generalized Wick theorem, is responsible for the recently observed divergences and steps in Multi-Reference calculations. We summarize here the minimal solution to this problem recently proposed1 and applied with success to particle number restoration2. Such a regularization method provides suitable corrections of pathologies for EDF depending on integer powers of the density. The specific case of fractional powers of the density3 is also discussed.