Augmented Lagrangian method for constrained nuclear density functional theory |
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| Authors: | A. Staszczak M. Stoitsov A. Baran W. Nazarewicz |
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| Affiliation: | 1.Department of Physics and Astronomy,University of Tennessee Knoxville,Tennessee Knoxville,USA;2.Oak Ridge National Laboratory,Oak Ridge,USA;3.Institute of Physics,Maria Curie-Sk?odowska University,Lublin,Poland;4.Institute of Theoretical Physics,Warsaw University,Warsaw,Poland;5.School of Engineering and Science,University of the West of Scotland,Paisley,UK |
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| 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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