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Kullback-Leibler and relative Fisher information as descriptors of locality
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..
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Ctr Quantum Phys, Turku, Finland..
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland..
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2018 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 118, no 12, article id e25557Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
WILEY , 2018. Vol. 118, no 12, article id e25557
Keywords [en]
density functional theory, descriptors of locality, Kullback-Leibler information, relative Fisher information
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-228414DOI: 10.1002/qua.25557ISI: 000432000700004Scopus ID: 2-s2.0-85037672111OAI: oai:DiVA.org:kth-228414DiVA, id: diva2:1210472
Note

QC 20180528

Available from: 2018-05-28 Created: 2018-05-28 Last updated: 2018-05-28Bibliographically approved

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Vitos, Levente

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