https://doi.org/10.1140/epja/i2010-11018-9
Regular Article - Theoretical Physics
Augmented Lagrangian method for constrained nuclear density functional theory
1
Department of Physics and Astronomy, University of Tennessee Knoxville, 37996, TN, Tennessee Knoxville, USA
2
Oak Ridge National Laboratory, P.O. Box 2008, 37831, Oak Ridge, TN, USA
3
Institute of Physics, Maria Curie-Skłodowska University, pl. M. Curie-Skłodowskiej 1, 20-031, Lublin, Poland
4
Institute of Theoretical Physics, Warsaw University, ul. Hoża 69, PL-00681, Warsaw, Poland
5
School of Engineering and Science, University of the West of Scotland, PA1 2BE, Paisley, UK
* e-mail: stas@tytan.umcs.lublin.pl
Received:
17
June
2010
Accepted:
24
July
2010
Published online:
9
August
2010
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.
© SIF, Springer-Verlag Berlin Heidelberg, 2010
