What modern software supports the generation of LEED patterns? It seems most LEED simulation packages are quite old and do not work on modern hardware. Is there something that prevents common software like VASP from simulating LEED or is it just not implemented?


1 Answer 1


Partial answer, somewhat link-only...

The website of Prof. Michel A. Van Hove, Emeritus Chair Professor in Physics and Ex-Director, Institute of Computational and Theoretical Studies, Hong Kong Baptist University is http://www.icts.hkbu.edu.hk/vanhove/#Download_software

There you can see links to many LEED simulation packages. See also publications

Professor Van Hove is author of many things, including these books:

What modern software supports the generation of LEED patterns?

I would like to know the answer to this as well!

If you only need the positions of possible LEED spots but no intensity information, then on that page you can find

Graphical LEED pattern simulator: LEEDpat

which is old but I believe still runs on modern Windows OS. It is a little hard to run if you are not familiar with the five 2D Bravais lattices and 17 wallpaper groups (cf. Number of possible rotational domains of one 2D lattice on top of another?)

I've asked Overview of how self-consistent dynamical low-energy electron diffraction simulations are performed It received the usual answer which is something like find someone who does it and collaborate with them, but I feel it's time to make a modern package and incorporate the older programs compilable codes into some modern environment like Python.

The current answer says "I'm talking several 100k lines of code" but I'm sure much of that can be replace with modern numerical libraries now.

  • $\begingroup$ @NikeDattani if all they really need is LEEDpat, then the link to it will be an answer. If they need relative intensities of the spots and their variation with beam energy (I-V LEED (intensity vs. voltage)) then there may be no modern packages in existence until one gets written. $\endgroup$
    – uhoh
    Commented Aug 8, 2020 at 16:48

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