[Pw_forum] psuedopotentials between atoms

[Axel Kohlmeyer]

On Mon, Jun 12, 2017 at 3:24 PM, SMITH, BRIGETTE <basmith at coe.edu> wrote:

> Hello,
> I am an undergraduate student looking to find a way to calculate
> Lennard-Jones  potentials for Uranium for Molecular Dynamics simulations. I
> am looking for the potentials between Uranium and Uranium, Uranium and
> Nitrogen, Uranium and Hydrogen, etc. If anyone could direct me to an
> example it would be sincerely appreciated.
>

​brigette,

sorry, if this is not the kind of answer that you want to hear, but what
you are describing is work for experienced domain experts, not an
undergraduate student. force-field parameterization is not a simple black
box process, but can be quite tedious and complicated. even if you would
have an example procedure for a given system, it may not be transferable
for your target.

especially classical potentials like lennard-jones are only applicable to
specific compounds and usually not transferable to any combination of
elements.​
​uranium is a particularly difficult element, that cannot be simply mapped
to a spherical point potential, but requires to include complex manybody
interactions. hell, it is already difficult to build well transferable and
ghost state free uranium pseudopotentials for quantum chemical calculations
​with plain DFT functionals.

do you have somebody overseeing your work? you should talk to that person
or have that person put you in contact with an expert and discuss your
project. from your description it looks like it is rather ill-conceived.

axel.



> Thank you,
> Brigette Smith
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170612/04a0b42c/attachment.html>