Deformed self-consistent Green's function method for atomic nuclei at second and third order in the algebraic diagrammatic construction

Abstract

The description of atomic nuclei from first principles constitutes one of the central goals of nuclear theory. Polynomial-scaling expansion methods have extended \textit{ab initio} calculations at sub-percent accuracy to medium-mass nuclei and a few closed-shell heavy nuclei, but deformed doubly open-shell heavy and superheavy nuclei remain out of reach. The self-consistent Green's function (SCGF) formalism is here extended to doubly open-shell nuclei by allowing the one-body propagator to spontaneously break SU(2) rotational symmetry. The resulting deformed SCGF (dSCGF) scheme, based on the algebraic diagrammatic construction truncated at first, second, and third order, is implemented in a newly developed many-body suite, \texttt{FoxTrot}. Numerical strategies required to handle the associated, symmetry-unrestricted $M$-scheme working basis are discussed in detail. The method is illustrated through a study of $^{28}$Si based on the 1.8/2.0 (EM) Hamiltonian. The impact of the three-nucleon interaction and of its rank-reduction approximation on the deformed Hartree-Fock total energy curve is examined, and the correlated curve obtained from constrained dSCGF calculations is shown to differ appreciably from the mean-field one. Physical solutions appearing as minima of the correlated curve are shown to be reachable via unconstrained calculations starting from any point along the deformed Hartree-Fock curve, demonstrating the self-consistent character of the method. The $^{28}$Si ground-state binding energy at third order, extrapolated to the infinite basis-size limit, reproduces experiment within $2.1\%$, while the excited prolate solution is consistent with the observed $0^+_3$ shape isomer. The present developments open the way to an accurate ab initio description of all (very) heavy nuclei in the near future.