Origin of the step structure of molecular exchange–correlation potentials
Author:
Affiliation:
1. Department of Chemistry
2. The University of Western Ontario
3. London
4. Canada
Abstract
The step structure of exact exchange–correlation potentials is linked to the properties of the average local electron energy (ALEE).
Funder
Natural Sciences and Engineering Research Council of Canada
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00878J
Reference49 articles.
1. Challenges for Density Functional Theory
2. Self-Consistent Equations Including Exchange and Correlation Effects
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4. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
5. Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
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