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Kullback-Leibler and relative Fisher information as descriptors of locality
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- Levamaki, Henrik (author)
- Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland.
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- Nagy, Agnes (author)
- Univ Debrecen, Dept Theoret Phys, H-4002 Debrecen, Hungary.
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- Vilja, Iiro (author)
- Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Ctr Quantum Phys, Turku, Finland.
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- Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland. Univ Debrecen, Dept Theoret Phys, H-4002 Debrecen, Hungary. (creator_code:org_t)
- 2017-12-04
- 2018
- English.
- In: International Journal of Quantum Chemistry. - : WILEY. - 0020-7608 .- 1097-461X. ; 118:12
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Kullback-Leibler and relative Fisher information functionals are applied in studying deviation from local density approximation. The reduced density gradient s and the local kinetic energy parameter alpha are key ingredients of these new locality descriptors. The relative Kullback-Leibler information density contains extra knowledge as it is negative where the given probability density is smaller than the reference density. The relative Fisher information incorporates the highest order deviations from the uniform electron gas approximation.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Elektroteknik och elektronik -- Signalbehandling (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Electrical Engineering, Electronic Engineering, Information Engineering -- Signal Processing (hsv//eng)
Keyword
- density functional theory
- descriptors of locality
- Kullback-Leibler information
- relative Fisher information
Publication and Content Type
- ref (subject category)
- art (subject category)
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- Levamaki, Henrik
- Nagy, Agnes
- Vilja, Iiro
- Kokko, Kalevi
- Vitos, Levente
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- Uppsala University
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