A1 Refereed original research article in a scientific journal

Kullback–Leibler and relative Fisher information as descriptors of locality




AuthorsHenrik Levämäki, Agnes Nagy, Iiro Vilja, Kalevi Kokko, Levente Vitos

PublisherJohn Wiley & Sons, Inc.

Publication year2018

JournalInternational Journal of Quantum Chemistry

Volume118

Issue12

Number of pages12

ISSN0020-7608

eISSN1097-461X

DOIhttps://doi.org/10.1002/qua.25557

Self-archived copy’s web addresshttps://research.utu.fi/converis/portal/detail/Publication/28574217


Abstract

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
a 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.


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