Title
The importance of fully quantitative non-local treatments of exchange energy in Density Functional Theory of atoms, molecules and clusters, characterised by strongly inhomogeneous electron liquids The importance of fully quantitative non-local treatments of exchange energy in Density Functional Theory of atoms, molecules and clusters, characterised by strongly inhomogeneous electron liquids
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
47(2009) :2 , p. 225-228
ISSN
0031-9104
ISI
000265300500011
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
After a brief summary of some recent work on non-local approximations to the exchange energy and potential in density functional theory, a table is presented for atoms from Be to Ar, with an even number of electrons, having large electron density gradients, which highlights the importance of exchange. Until non-local exchange energy is truly quantitative, refinements of correlation energy may be submerged through 'noisy' exchange.
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