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.
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28 October 2023
Research Article|
October 27 2023
Orbital-free density-functional theory for metal slabs
Special Collection:
John Perdew Festschrift
C. M. Horowitz
;
C. M. Horowitz
a)
(Conceptualization, Formal analysis, Investigation, Methodology, Software, Writing – original draft)
1
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, (INIFTA), UNLP, CCT La Plata-CONICET
, Sucursal 4, Casilla de Correo 16, 1900 La Plata, Argentina
a)Author to whom correspondence should be addressed: horowitz@inifta.unlp.edu.ar
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C. R. Proetto
;
C. R. Proetto
b)
(Conceptualization, Formal analysis, Investigation, Methodology, Software, Writing – original draft)
2
Centro Atómico Bariloche and Instituto Balseiro (Universidad Nacional de Cuyo)
, 8400 S. C. de Bariloche, Río Negro, Argentina
and Instituto de Nanociencia y Nanotecnología (INN), CONICET-CNEA, Sede Bariloche
, Av. Bustillo 9500, 8400 S. C. de Bariloche, Argentina
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J. M. Pitarke
J. M. Pitarke
c)
(Conceptualization, Formal analysis, Investigation, Methodology, Software, Writing – original draft)
3
CIC nanoGUNE BRTA
, Tolosa Hiribidea 76, E-20018 Donostia, Basque Country, Spain
and Fisika Saila, Centro Física Materiales CSIC-UPV/EHU, and DIPC
, 644 Posta Kutxatila, E-48080 Bilbo, Basque Country, Spain
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a)Author to whom correspondence should be addressed: horowitz@inifta.unlp.edu.ar
b)
Electronic address: proetto@cab.cnea.gov.ar
c)
Electronic address: jm.pitarke@nanogune.eu
J. Chem. Phys. 159, 164112 (2023)
Article history
Received:
July 30 2023
Accepted:
October 05 2023
Citation
C. M. Horowitz, C. R. Proetto, J. M. Pitarke; Orbital-free density-functional theory for metal slabs. J. Chem. Phys. 28 October 2023; 159 (16): 164112. https://doi.org/10.1063/5.0169977
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