Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only.
3/24/2008 3:29 PM
This site includes 14 example problems for a user to explore with any density functional theory package. The goal is to give the user practice in setting up DFT calculations for varied purposes and to highlight different capabilities of DFT calculations. Examples include:
comparison of covalent, ionic, and metallic bonding
Van Hove singularities
surface reconstruction on silicon
Citation: G. Csanyi and C.J. Pickard, "DFT Exercises," CASTEP.
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