Computational solid state graduate exercise theme ...

["Nick Fotopoulos" <foton263;at;central.ntua.gr>]

 Dear CCLer's,
 I am seting up an exercise for engineering students that will present =
 them with the current achievements of computational chemistry =
 (especially in the solid state field as many of them follows electrical =
 engineering). The final target is to stimulate and prepare them to use =
 the readily available s/w tools or at least be able to operate in =
 interdisciplinary projects.
 The exercise approach is molecule --> supermolecular aggr. --> =
 macromolecules ---> solid state
 I have already finalized the first 3 phases using freely available s/w =
 PCGAMESS-US, Hyperchem 5.0 (almost), and Molden.on WIN95 platform, =
 explaining the various uses of CompChem at differenr levels of theory.
 I am also aware of BiconEdit program capabilities for DOS and Brillouin =
 zones prediction at EHMO level.
 Could you suggest me solid state systems and/or other material that =
 would be relevant to form a good teaching basis ?
 Also, are you aware of software capable for solid state calculations at =
 a level of theory greater than EHMO?
 I will summarise to the list.
 Best regards and wishes for a happy & fruitful new year,
 Dr. Nick Fotopoulos
 National Technical Univ. of Athens