Exciting/Elk Fork

  • Mauro Sgroi

    Mauro Sgroi - 2011-01-05

    Dear Elk Developers,
    I'm new to the code and I'm a bit confused about the recent fork of the code in the two different branches.
    What about the different development ideas for Exciting and Elk?
    Thanks a lot and best regards,
    Mauro Sgroi.

  • John Kay Dewhurst

    Dear Mauro,

    Elk is being developed mainly in the group of Hardy Gross in Halle. Exciting is developed in the group of Claudia Ambrosch-Draxl in Leoben.

    The low-level code is nearly the same, but they are starting to diverge at the higher level. I can't say what the Exciting developers have in mind for their code, the best thing would be to look at the Exciting website or ask in the forum.

    The current strategy for Elk is to add many-body features such as BSE (this will be released in the next few days), GW and TDDFT. We're including linear-response phonons and a sophisticated new way of calculating superconducting T_c from first-principles. There is also a new project for actual time-propagation of the Kohn-Sham states for simulating ultra-short laser pulses on solids.

    Above all though, we're constantly simplifying the code so as to make it easy for other developers to add new features. In my opinion, most electronic structure codes are way too complicated for what they accomplish, which makes them daunting for new developers.

    Hope this gives you some idea.


  • Mauro Sgroi

    Mauro Sgroi - 2011-01-10

    Dear Kay,
    thanks a lot for the clarifications. I like the clear setting of the code and the clarity and practicality of the output files.
    Please continue with your very useful research!
    Best regards,


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