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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 Cathy Rohrer Posts: 584 Joined: 2/6/2007
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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:
hydrogen atom hydrogen molecule chlorine gold atom oxygen water hydrogen bond benzene silicon sodium graphite comparison of covalent, ionic, and metallic bonding Van Hove singularities surface reconstruction on silicon Citation: G. Csanyi and C.J. Pickard, "DFT Exercises," CASTEP. Access Examples |
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