Orbital-free Density Functional Theory: differences and similarities between electronic and nuclear systems

TL;DR

This paper explores the potential of orbital-free Density Functional Theory (OF-DFT) for nuclear physics, comparing it to electronic systems and addressing computational challenges in modeling heavy nuclei and exotic shapes.

Contribution

It introduces the first steps towards applying OF-DFT to nuclear systems, implementing kinetic energy functionals, and solving related Schrödinger equations for simplified nuclear models.

Findings

Differences between electronic and nuclear systems highlighted.

Feasibility of orbital-free approaches in nuclear modeling demonstrated.

Open questions and practical applications discussed.

Abstract

Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely applied to the study of many nuclear properties mostly within the Kohn-Sham (KS) scheme. There are many realizations of nuclear KS-DFT, but computations become very demanding for heavy systems, such as superheavy nuclei and the inner crust of neutron stars, and it is hard to describe exotic nuclear shapes using a finite basis made with a limited number of orbitals. These bottlenecks could, in principle, be overcome by an orbital-free formulation of DFT. This work is a first step towards the application of OF-DFT to nuclei. In particular, we have implemented possible choices for an orbital-free kinetic energy and solved the associated Schr\"odinger equation either with simple potentials or with simplified nuclear density functionals. While the former choice sheds light on the differences between electronic and nuclear systems, the latter choice allows us discussing the practical applications to nuclei and the open questions.