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Density functional ...
Density functional study of vacancies and surfaces in metals
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- Delczeg, Lorand (author)
- KTH,Tillämpad materialfysik
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- Delczeg, Erna (author)
- KTH,Tillämpad materialfysik
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- Johansson, Börje (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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- Vitos, Levente (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori
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(creator_code:org_t)
- 2011-01-07
- 2011
- English.
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In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 23:4, s. 045006-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- We compare the performances of three common gradient-level exchange-correlation functionals for metallic bulk, surface and vacancy systems. We find that approximations which, by construction, give similar results for the jellium surface, show large deviations for realistic systems. The particular charge density and density gradient dependence of the exchange-correlation energy densities are shown to be the reason behind the obtained differences. Our findings confirm that both the global (total energy) and the local (energy density) behavior of the exchange-correlation functional should be monitored for a consistent functional design.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Engineering physics
- Teknisk fysik
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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