uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Alternative to the Kohn-Sham equations: The Pauli potential differential equation
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland..
Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary..
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Hungarian Acad Sci, Wigner Res Ctr Phys, Inst Solid State Phys & Opt, H-1525 Budapest, Hungary..
2015 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 92, no 6, 062502Article in journal (Refereed) Published
Resource type
Text
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
2015. Vol. 92, no 6, 062502
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-272062DOI: 10.1103/PhysRevA.92.062502ISI: 000366168300005OAI: oai:DiVA.org:uu-272062DiVA: diva2:893191
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research
Available from: 2016-01-12 Created: 2016-01-11 Last updated: 2017-11-30Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Vitos, Levente

Search in DiVA

By author/editor
Vitos, Levente
By organisation
Materials Theory
In the same journal
Physical Review A. Atomic, Molecular, and Optical Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 585 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf