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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 Type
Dr Grade
Email
x Zheng,
Zheng,, x
Researcher
Min Liu
Liu, Min
Researcher
R Johnson
Johnson, R
Researcher
J (Contreras-Garcia
(Contreras-Garcia, J
Researcher
Files
File Name
Type
Description
42051.pdf
pdf
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