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Hybrid density functional theory study of vanadium monoxide

✍ Scribed by Mackrodt, William C.; Middlemiss, Derek S.; Owens, Thomas G.


Book ID
120425038
Publisher
The American Physical Society
Year
2004
Tongue
English
Weight
177 KB
Volume
69
Category
Article
ISSN
1098-0121

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General hybrid density functional theory
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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.