Publikation: Leading gradient correction to the kinetic energy for two-dimensional fermion gases
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2015
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Physical Review A. 2015, 93(4), 042510. ISSN 2469-9926. eISSN 2469-9934. Available under: doi: 10.1103/PhysRevA.93.042510
Zusammenfassung
Density functional theory (DFT) is notorious for the absence of gradient corrections to the two-dimensional (2D) Thomas-Fermi kinetic-energy functional; it is widely accepted that the 2D analog of the 3D von Weizs"acker correction vanishes, together with all higher-order corrections. Contrary to this long-held belief, we show that the leading correction to the kinetic energy does not vanish, is unambiguous, and contributes perturbatively to the total energy. This insight emerges naturally in a simple extension of standard DFT, which has the effective potential energy as a functional variable on equal footing with the single-particle density.
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TRAPPE, Martin-Isbjörn, Yink Loong LEN, Hui Khoon NG, Cord A. MÜLLER, Berthold-Georg ENGLERT, 2015. Leading gradient correction to the kinetic energy for two-dimensional fermion gases. In: Physical Review A. 2015, 93(4), 042510. ISSN 2469-9926. eISSN 2469-9934. Available under: doi: 10.1103/PhysRevA.93.042510BibTex
@article{Trappe2015Leadi-34569,
year={2015},
doi={10.1103/PhysRevA.93.042510},
title={Leading gradient correction to the kinetic energy for two-dimensional fermion gases},
number={4},
volume={93},
issn={2469-9926},
journal={Physical Review A},
author={Trappe, Martin-Isbjörn and Len, Yink Loong and Ng, Hui Khoon and Müller, Cord A. and Englert, Berthold-Georg},
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<dcterms:abstract xml:lang="eng">Density functional theory (DFT) is notorious for the absence of gradient corrections to the two-dimensional (2D) Thomas-Fermi kinetic-energy functional; it is widely accepted that the 2D analog of the 3D von Weizs\"acker correction vanishes, together with all higher-order corrections. Contrary to this long-held belief, we show that the leading correction to the kinetic energy does not vanish, is unambiguous, and contributes perturbatively to the total energy. This insight emerges naturally in a simple extension of standard DFT, which has the effective potential energy as a functional variable on equal footing with the single-particle density.</dcterms:abstract>
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