Eur. Phys. J. A (2010) 46: 85-90
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: This email address is being protected from spambots. You need JavaScript enabled to view it.

Received: 17 June 2010
Accepted: 24 July 2010
Published online: 9 August 2010

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.