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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

✍ Scribed by Ernzerhof, Matthias; Scuseria, Gustavo E.


Book ID
115528977
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
376 KB
Volume
110
Category
Article
ISSN
0021-9606

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We have assessed the reliability of the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functionals for describing conjugation effects in organic materials through analysis of torsional potential profiles. The best agreement with experimental data is obtained for hybrid methods where a fraction of