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- Title
Augmented Lagrangian method for constrained nuclear density functional theory.
- Authors
Staszczak, A.; Stoitsov, M.; Baran, A.; Nazarewicz, W.
- 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.
- Subjects
LAGRANGIAN functions; DENSITY functionals; EXCITED state chemistry; QUANTUM chemistry; MATHEMATICAL optimization
- Publication
European Physical Journal A -- Hadrons & Nuclei, 2010, Vol 46, Issue 1, p85
- ISSN
1434-6001
- Publication type
Article
- DOI
10.1140/epja/i2010-11018-9