Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains

Journal of Chemical Physics

Volumn 137, Issue 21, 2012, Pages

  Zheng, Xiao ^a,b   Liu, Min ^b   Johnson, Erin R ^c   Contreras García, Julia ^d   Yang, Weitao ^e,f  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^e DUKE UNIVERSITY   (United States)

^f KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SPECIES; DELOCALIZATIONS; DENSITY FUNCTIONAL APPROXIMATIONS; ERROR MAGNITUDE; MOLECULAR CHAINS; QUANTITATIVE IDENTIFICATION; SYSTEM GEOMETRY; WORK STRESS;

CHEMICAL ANALYSIS; HYDROGEN;

DENSITY FUNCTIONAL THEORY;

EID: 84870872876     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4768673     Document Type: Article

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