Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory

Details Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory

2010-06-21

arxiv.org/abs/1006.4137v2

Physics

Nuclear Physics

Nuclear Theory

6 pages, 3 figures; to appear in Eur. Phys. J. A

Scientific paper

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 multidimensional energy surfaces in the space of collective coordinates that are needed to, e.g., determine fission pathways and saddle points; it improves 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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