Augmented Lagrangian method for constrained nuclear density functional theory

Abstract

The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme Hartree-Fock-Bogoliubov (CHFB) variant. The ALM allows precise calculations of multi-dimensional energy surfaces in the space of collective coordinates that are needed to, e. g., determine fission pathways and saddle points; it improves the accuracy of computed derivatives with respect to collective variables that are used to determine collective inertia; and is well adapted to supercomputer applications. © 2010 SIF, Springer-Verlag Berlin Heidelberg.