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Alternative to the Kohn-Sham equations: The Pauli potential differential equation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
2015 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 92, no 6, article id 062502Article in journal (Refereed) Published
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Abstract [en]

A recently developed theoretical framework of performing self-consistent orbital-free (OF) density functional theory (DFT) calculations at Kohn-Sham DFT level accuracy is tested in practice. The framework is valid for spherically symmetric systems. Numerical results for the Beryllium atom are presented and compared to accurate Kohn-Sham data. These calculations make use of a differential equation that we have developed for the so called Pauli potential, a key quantity in OF-DFT. The Pauli potential differential equation and the OF Euler equation form a system of two coupled differential equations, which have to be solved simultaneously within the DFT self-consistent loop.

Place, publisher, year, edition, pages
American Physical Society , 2015. Vol. 92, no 6, article id 062502
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Physical Sciences
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URN: urn:nbn:se:kth:diva-180213DOI: 10.1103/PhysRevA.92.062502ISI: 000366168300005Scopus ID: 2-s2.0-84950149942OAI: oai:DiVA.org:kth-180213DiVA: diva2:895704
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QC 20160119

Available from: 2016-01-19 Created: 2016-01-08 Last updated: 2017-11-30Bibliographically approved

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Vitos, Levente

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