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Density functionals for static, dynamical, and strong correlation

โœ Scribed by Becke, Axel D.


Book ID
119953201
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
511 KB
Volume
138
Category
Article
ISSN
0021-9606

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Using density functional theory with Becke's gradient correction for the exchange part and Vanderbilt's ultrasoft pseudopotentials, we investigated [Be(H,0),]2+ clusters for n = 1 and 3. A new scheme implemented with the Car-Parrinello method is used, upon which no periodic boundary conditions are i