Wish List - Resource ID 1308: Wish #30

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Gerhard Klimeck

bulk calculation improvements

– runs way too slow – something strange is going on. – check on full 3D conduction and valence band dispersion modeling. I would like to see much better reprensation of the “silicon cigars” and their shape in the transverse direction – strain computation – the plots of the masses need to be checked such that they immediately show up on the correct scale.

Comments (3)

  1. Abhijeet Paul

    This is will take some time before we can really sort out the problem. For long delays in job turn around we need to talk with nanohub people and figure out what exactly is slowing down the simulations. Also the 3D band representation improvement lies on how good the 3D visualizer is. It was mainly designed to plot wavefunctions so it has some transparency in it while showing the energy iso-surface plots. Regarding the Strain mass scale this will need some work on the scaling of the axes. This can be done sooner.

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    1. Gerhard Klimeck

      Is the solid isosurface modeling another good case for having “visit” being installed as a rendering service?

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  2. Abhijeet Paul

    The 3D representation of the Bulk Brillouin Zone has been fixed and now the energy iso-surfaces are rendered in a much better way. As an example see the attached image. dx representation provides good result.

    3D bulk Conduction bands in Silicon

    Screenshot_si3d_bz.pngFile not found

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  3. Abhijeet Paul

    The strain model has also been corrected in the backend code which now gives better results. See the attached image below for Bulk silicon uniaxial strain sweep along 110 for bandedge plots.

    Bandedge vs uniaxial strain [110] for bulk Silicon

    Screenshot_si_uniax_110_sweep.pngFile not found

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