Localization and delocalization errors in density functional theory and implications for band-gap prediction

Physical Review Letters

Volumn 100, Issue 14, 2008, Pages

  Mori Sánchez, Paula ^a   Cohen, Aron J ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ERROR ANALYSIS; FINITE ELEMENT METHOD; FUNCTIONAL ANALYSIS; PROBLEM SOLVING;

DELOCALIZATION ERRORS; EXCHANGE-CORRELATION; FINITE SYSTEMS; FRACTIONAL CHARGES;

ENERGY GAP;

EID: 41949121296     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.100.146401     Document Type: Article

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