Alternative to the Kohn-Sham equations: The Pauli potential differential equation
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
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
IdentifiersURN: urn:nbn:se:kth:diva-180213DOI: 10.1103/PhysRevA.92.062502ISI: 000366168300005ScopusID: 2-s2.0-84950149942OAI: oai:DiVA.org:kth-180213DiVA: diva2:895704
QC 201601192016-01-192016-01-082016-01-19Bibliographically approved