Title
Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Volume/pages
63(2001) :1 , p. 1-5
ISSN
1094-1622
1050-2947
Article Reference
012520
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Nuclear cusp conditions are obtained for the full electron-electron interaction energy density as well as for the exchange and correlation energy densities of density-functional theory. Their form is the same as the form of the well known Kato cusp condition for the electron-number density. All these cusp conditions are valid for both the ground and excited states of a molecule or solid.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/cc8359/4193.pdf
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