Orbital-free density-functional theory for metal slabs.

Area of Science:

• Computational Chemistry
• Quantum Mechanics
• Materials Science

Background:

• Standard Kohn-Sham DFT requires computationally expensive orbital calculations.
• Orbital-Free DFT (OF-DFT) aims to bypass this by using only the electron density.
• Key components like kinetic energy density (KED) and Pauli potential need accurate functionals for OF-DFT.

Purpose of the Study:

• Investigate KED and Pauli potential behavior in metal slabs.
• Develop explicit density functionals for these quantities.
• Validate functionals for realistic many-particle fermionic systems.

Main Methods:

• Derivation of density functionals in the quantum limit.
• Numerical calculations for metal slabs beyond the quantum limit.
• Analysis of KED, Pauli potential, and related quantities.

Main Results:

• First explicit KED functional derived for a realistic many-particle fermionic system.
• Demonstrated general validity of the KED functional, independent of the KS potential.
• Numerical calculations provided insights into KED and Pauli potential for various slab widths.

Conclusions:

• The developed KED functional is a significant step for practical OF-DFT implementation.
• This work advances the theoretical foundation of OF-DFT for condensed matter systems.
• Accurate KED functionals are essential for efficient and reliable OF-DFT calculations.