Improving the efficiency of Hartree--Fock--Bogoliubov solvers in 3D space

Abstract

The solution of the three-dimensional Schr\"odinger-like single-particle equations that appear in Kohn Sham density functional theory, as well as in other contexts, for large systems and without any symmetry, requires efficient and robust numerical algorithms. Conventional methods suffer from slow convergence and require careful tuning, depending on the spatial discretization. Conjugate gradient methods combined with preconditioning have been proposed to accelerate the convergence of symmetry-unrestricted Skyrme energy density functionals; however, their effectiveness may depend on the design of a preconditioner. In this work, we introduce the generalized conjugate gradient method for the self-consistent solution of the Hartree--Fock--Bogoliubov equations, which eliminates the need for problem-dependent preconditioning and improves the convergence speed of currently available methods. The performance of the proposed algorithm is demonstrated on representative nuclear systems, showing improved convergence behavior compared to standard approaches. The proposed method ultimately provides a promising tool for systematic studies of superheavy, strongly deformed, and drip-line nuclei.