Change search
ReferencesLink to record
Permanent link

Direct link
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, 062502Article in journal (Refereed) PublishedText
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, 062502
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-180213DOI: 10.1103/PhysRevA.92.062502ISI: 000366168300005ScopusID: 2-s2.0-84950149942OAI: diva2:895704

QC 20160119

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

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

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 13 hits
ReferencesLink to record
Permanent link

Direct link