Density scaling for multiplets

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.

Original languageEnglish
Article number035001
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume44
Issue number3
DOIs
Publication statusPublished - Feb 14 2011

Fingerprint

fine structure
scaling
energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics

Cite this

Density scaling for multiplets. / Nagy, A.

In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 44, No. 3, 035001, 14.02.2011.

Research output: Contribution to journalArticle

@article{3f5550587dab4807b1c5ff82a177a030,
title = "Density scaling for multiplets",
abstract = "Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.",
author = "A. Nagy",
year = "2011",
month = "2",
day = "14",
doi = "10.1088/0953-4075/44/3/035001",
language = "English",
volume = "44",
journal = "Journal of Physics B: Atomic, Molecular and Optical Physics",
issn = "0953-4075",
publisher = "IOP Publishing Ltd.",
number = "3",

}

TY - JOUR

T1 - Density scaling for multiplets

AU - Nagy, A.

PY - 2011/2/14

Y1 - 2011/2/14

N2 - Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.

AB - Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.

UR - http://www.scopus.com/inward/record.url?scp=79551713078&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79551713078&partnerID=8YFLogxK

U2 - 10.1088/0953-4075/44/3/035001

DO - 10.1088/0953-4075/44/3/035001

M3 - Article

AN - SCOPUS:79551713078

VL - 44

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

SN - 0953-4075

IS - 3

M1 - 035001

ER -