Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 159, Issue 16, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0169977
Keywords
-
Ask authors/readers for more resources
This article investigates the behavior of the main components of the orbital-free density-functional theory on metal slabs, deriving explicit density functionals and conducting numerical calculations. The results show that a generally valid kinetic-energy density functional can be obtained for realistic many-particle fermionic systems.
Orbital-Free Density-Functional Theory (OF-DFT) is known to represent a promising alternative to the standard Kohn-Sham (KS) DFT, as it relies on the electron density alone, without the need to calculate all KS single-particle orbitals and energies. Here, we investigate the behavior of the main ingredients of this theory, which are the non-interacting kinetic-energy density (KED) and the Pauli potential, for metal slabs. We derive explicit density functionals for these quantities in the quantum limit where all electrons are in the same slab discrete level of energy, and we present numerical calculations beyond this quantum limit for slabs of various widths. We have found the first explicit KED functional for a realistic many-particle fermionic system, which we prove to be generally valid with no assumption about the KS potential. We also discuss the total non-interacting kinetic energy and the corresponding enhancement factor, which represent basic quantities for the practical implementation of OF-DFT.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available