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Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

โœ Scribed by Martin, Richard L.; Illas, Francesc

Book ID
121511640
Publisher
The American Physical Society
Year
1997
Tongue
English
Weight
136 KB
Volume
79
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.