Document Details

Document Type : Article In Journal 
Document Title :
Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
 
Document Language : English 
Abstract : Delocalization error is one of the major sources of inaccuracy for mainstream density functional approximations and it is responsible for many of the most glaring failures. Quantitative identification of delocalization error in chemical species and analysis of its influence on calculated thermodynamic properties have remained scarce. In this work we demonstrate unambiguously the effect of delocalization error on a series of hydrogen molecular chains and elucidate the underlying relationship between the error magnitude and system geometry. This work stresses the necessity of minimizing delocalization error associated with density functional approximations 
ISSN : 0021-9606 
Journal Name : JOURNAL OF CHEMICAL PHYSICS 
Volume : 137 
Issue Number : 21 
Publishing Year : 1433 AH
2012 AD 
Article Type : Article 
Added Date : Sunday, July 9, 2017 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
x Zheng,Zheng,, x Researcher  
Min LiuLiu, Min Researcher  
R JohnsonJohnson, R Researcher  
J (Contreras-Garcia(Contreras-Garcia, J Researcher  

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