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On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors.
MedLine Citation:
PMID:  21384954     Owner:  NLM     Status:  Publisher    
It is commonly argued that the self-interaction error (SIE) inherent in semilocal density functionals is related to the degree of the electronic localization. Yet at the same time there exists a latent ambiguity in the definitions of the terms "localization" and "self-interaction," which ultimately prevents a clear and readily accessible quantification of this relationship. This problem is particularly pressing for organic semiconductor molecules, in which delocalized molecular orbitals typically alternate with localized ones, thus leading to major distortions in the eigenvalue spectra. This paper discusses the relation between localization and SIEs in organic semiconductors in detail. Its findings provide further insights into the SIE in the orbital energies and yield a new perspective on the failure of self-interaction corrections that identify delocalized orbital densities with electrons.
T Körzdörfer
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Publication Detail:
Journal Detail:
Title:  The Journal of chemical physics     Volume:  134     ISSN:  1089-7690     ISO Abbreviation:  -     Publication Date:  2011 Mar 
Date Detail:
Created Date:  2011-3-9     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  094111     Citation Subset:  -    
School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, 901 Atlantic Drive, Atlanta, Georgia 30332-0400, USA.
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