Nonlocal Orbital-Free Density Functional Theory Incorporating Nuclear Shell Effects

Area of Science:

• Nuclear Physics
• Computational Physics
• Quantum Chemistry

Background:

• Incorporating nuclear shell effects into orbital-free density functional theory (DFT) has been a persistent challenge.
• Previous attempts since the 1970s have failed to capture these crucial nuclear shell effects.
• This has led to a misconception about the limitations of orbital-free DFT.

Purpose of the Study:

• To develop a novel orbital-free DFT approach capable of describing nuclear shell effects.
• To overcome the limitations of existing orbital-free methods in nuclear physics.
• To demonstrate the successful incorporation of shell effects using a new functional.

Main Methods:

• Development of a nonlocal orbital-free DFT approach for atomic nuclei.
• Construction of a nonlocal kinetic energy density functional.
• Utilizing the nucleon localization function as an indicator of shell effects.

Main Results:

• Successfully incorporated nuclear shell effects into the orbital-free DFT framework.
• The developed nonlocal functional accurately captures shell effects.
• The nucleon localization function from the nonlocal orbital-free functional shows consistency with exact Kohn-Sham solutions.

Conclusions:

• Nuclear shell effects can be successfully described within an orbital-free DFT framework.
• A nonlocal kinetic energy density functional is key to achieving this.
• This work challenges the notion that orbital-free DFT cannot describe nuclear shell effects.