Title
Concept of the Pauli potential in density functional theory Concept of the Pauli potential in density functional theory
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Volume/pages
943(2010) :1/3 , p. 77-82
ISSN
0166-1280
ISI
000275587600012
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
After a brief summary of early work introducing the concept of the Pauli potential, it is here considered in some detail in the context of the differential virial theorem and the closely related forcebalance equation. Specific applications are cited for the non-relativistic Be-like series of atomic ions for arbitrary atomic number Z, and then more generally for spherically symmetric ground-state electron densities. Finally the fact that the Pauli potential has some interesting consequences in relation to the, as yet unknown, exchangecorrelation energy and the corresponding potential energy is also stressed.
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