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Hybrid Density-Functional Theory and the Insulating Gap of

✍ Scribed by Kudin, Konstantin N.; Scuseria, Gustavo E.; Martin, Richard L.


Book ID
120076667
Publisher
The American Physical Society
Year
2002
Tongue
English
Weight
116 KB
Volume
89
Category
Article
ISSN
0031-9007

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We generalize hybrid density functional theory to finite temperatures. We find that the internal potential generated by the orbital functionals leads to complications in the statistical mechanics of the reference system and the self-consistent procedure to obtain the density.