Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only. |
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 Todd Osman Posts: 219 Joined: 2/2/2007
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The electronic structure calculations were performed by the APW method including scalar-relativistic corrections within the local density approximation. The database includes most elements, as well as hybrides, carbides, nitrides, and oxides, all having the NaCl structure.
CITATION: Electronic Structure Calculations Database, CCMS Databases, Center for Computational Materials Science, Materials Science and Technology Division, NRL. October 5, 1999. Launch site |
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