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.
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Staszczak, A., Stoitsov, M., Baran, A. et al. Augmented Lagrangian method for constrained nuclear density functional theory. Eur. Phys. J. A 46, 85–90 (2010). https://doi.org/10.1140/epja/i2010-11018-9
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DOI: https://doi.org/10.1140/epja/i2010-11018-9