A1 Refereed original research article in a scientific journal
Kullback–Leibler and relative Fisher information as descriptors of locality
Authors: Henrik Levämäki, Agnes Nagy, Iiro Vilja, Kalevi Kokko, Levente Vitos
Publisher: John Wiley & Sons, Inc.
Publication year: 2018
Journal: International Journal of Quantum Chemistry
Volume: 118
Issue: 12
Number of pages: 12
ISSN: 0020-7608
eISSN: 1097-461X
DOI: https://doi.org/10.1002/qua.25557
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/28574217
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.
Downloadable publication This is an electronic reprint of the original article. |