Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory

TL;DR

This paper applies the augmented Lagrangian method to nuclear Density Functional Theory, enhancing the accuracy and efficiency of calculating energy surfaces and derivatives in constrained quantum many-body problems.

Contribution

It introduces the use of ALM in the self-consistent constrained Skyrme Hartree-Fock-Bogoliubov framework for nuclear DFT, improving computational precision and suitability for supercomputers.

Findings

Enhanced accuracy in energy surface calculations

Improved derivatives for collective inertia

Better adaptation to supercomputing environments

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 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.