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NATURAL ORBITALS FOR THE EQUATION OF MOTION PHONON METHOD∗ P. Veselý Nuclear Physics Institute, Czech Academy of Sciences, Řež, Czechia G. De Gregorio INFN Sezione di Napoli, Naples, Italy and Dipartimento di Matematica e Fisica Università degli Studi della Campania Luigi Vanvitelli, 81100 Caserta, Italy F. Knapp Faculty of Mathematics and Physics, Charles University, Prague, Czechia N. Lo Iudice Dipartimento di Fisica, Universita di Napoli “Federico II”, Napoli, Italy J. Pokorný Faculty of Nuclear Sciences and Physical Engineering Czech Technical University in Prague, Prague, Czechia (Received January 7, 2020) We discuss the use of natural orbitals as single-particle basis states for the Equation of Motion Phonon Method (EMPM). They are obtained by computing a ground-state one-body density matrix in second-order manybody perturbation theory. We focus our attention on energy and proton point radius of O and show that, with respect to Hartree–Fock, the new basis improves drastically the convergence of the two-phonon correlation energy.

Natural Orbitals for the Equation of Motion Phonon Method