Information-theoretic approach to kinetic-energy functionals: The nearly uniform electron gas
Ghiringhelli LM, Site LD, Mosna RA, Hamilton IP (2010)
Publication Type: Journal article
Publication year: 2010
Journal
Book Volume: 48
Pages Range: 78-82
Journal Issue: 1
DOI: 10.1007/s10910-010-9690-6
Abstract
We strengthen the connection between information theory and quantum mechanical systems using a recently developed dequantization procedure which results in a decomposition of the kinetic energy as the sum of a classical term and a purely quantum term. For the nearly uniform electron gas, we thereby approximate the noninteracting kinetic energy as the sum of the Thomas-Fermi term, which is exact for the uniform electron gas, and the Weizsäcker term, which is proportional to the Fisher information. Electron correlation is included via a nonlocal analytical expression which is a functional of the (N-1)-conditional probability density. This expression is evaluated via a statistically rigorous Monte-Carlo procedure to obtain the correlation energy as a functional of the electron density. We show that this functional is well aproximated by a term which is proportional to the Shannon entropy. Thus the kinetic energy is expressed as the standard Thomas-Fermi term plus terms which are proportional to two of the cornerstones of information theory: the Fisher information, which is a measure of localization, and the Shannon entropy, which is a measure of delocalization. © 2010 Springer Science+Business Media, LLC.
Authors with CRIS profile
Involved external institutions
Max-Planck-Institut für Polymerforschung (MPI-P) / Max Planck Institute for Polymer Research
Germany (DE)
Universidade Estadual de Campinas (UNICAMP) / University of Campinas
Brazil (BR)
Wilfrid Laurier University (WLU)
Canada (CA)
Germany (DE)
Universidade Estadual de Campinas (UNICAMP) / University of Campinas
Brazil (BR)
Wilfrid Laurier University (WLU)
Canada (CA)
How to cite
APA:
Ghiringhelli, L.M., Site, L.D., Mosna, R.A., & Hamilton, I.P. (2010). Information-theoretic approach to kinetic-energy functionals: The nearly uniform electron gas. Journal of Mathematical Chemistry, 48(1), 78-82. https://dx.doi.org/10.1007/s10910-010-9690-6
MLA:
Ghiringhelli, Luca M., et al. "Information-theoretic approach to kinetic-energy functionals: The nearly uniform electron gas." Journal of Mathematical Chemistry 48.1 (2010): 78-82.
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