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Title
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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
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Author
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Abstract
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| 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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Language
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English
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Source (journal)
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Physics and chemistry of liquids. - London
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Publication
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London
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2009
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ISSN
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0031-9104
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DOI
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10.1080/00319100802671127
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Volume/pages
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47
:2
(2009)
, p. 225-228
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ISI
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000265300500011
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Full text (Publisher's DOI)
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