Comment on “An ab initio cluster study of the structure of the Si(001) surface” [J. Chem. Phys. 112, 2994 (2000)]
Authors:
- 22 November 2000
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 113 (20) , 9353-9354
Abstract
This recent paper uses multiconfiguration self-consistent field (MCSCF) wave functions to study the structure of Si(001). The results are at odds with density functional theory predictions and experiment. This comment shows that dynamic correlation, which is neglected in MCSCF calculations, is essential for reliable predictions of the geometry of Si(001). © 2000 American Institute of Physics.Keywords
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