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Semi-Infinite DFT Software

  1. Sep 21, 2009 #1

    Does anybody know commercial codes in which you can implement semi-infinite boundary conditions for surface calculations. I know for modeling metallic adhesion semi-infinite BC's have been used in the past along with a Jellium potential approximation. Unfortunately, I've been searching the internet and I couldn't find any commercial software. Any suggestions? Thanks

  2. jcsd
  3. Sep 22, 2009 #2


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    I haven't used it since I don't do that kind of calculation, but I believe Dmol3 is a commercial code suited for that kind of application.
  4. Sep 22, 2009 #3
    Maybe try CRYSTAL
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