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ELECTRON DENSITY for hydrogen

  • In order to extend this to molecules and solids, need to solve the Schroedinger equation numerically.

  • For molecules Or Cohen selected GAMESS and repeated Joey's visualization procedure.

  • For solids we decided to use VASP and due to the total size at the moment are using VESTA for slice visualization of the electronic density, while considering how to extend the AViz approach to these much larger systems. It will probably mean running the visualization on a parallel system.
  • Image of hydrogen n=3, l=2, m=2 electron density from AViz by by Joey Fox

    These slides online at http://phycomp.technion.ac.il/~phr76ja/CCP2010