|From:||"Song, Zhigong" <zhigong_song@...802...>|
|Date:||Mon, 16 Oct 2017 11:52:50 -0400|
Our ‘best’ set of parameters for DFTB spans C-H-N-O. I am working on developing others that I’ll release through the github site once they’re ready. We will shortly have a paper out in J. Chem. Theory Comput. that details how users can develop their own parameter sets. Stay tuned.
Los Alamos National Laboratory
Mail Stop B221
Los Alamos, New Mexico 87545
505 665 3302
On 10/16/17, 8:07 AM, "Steve Plimpton" <sjplimp@...3...> wrote:
Hi - Marc and Christian are the right folks to answer this,
as it's really a LATTE Q. I'm also CCing this to
the LAMMPS mail list, as I think the Q/A will be of
general interest to other LAMMPS users who want
to try out tight-binding and LATTE.
Marc/Christian - if you CC the mail list address
in your replies, the info should appear there as well.
> From: "Song, Zhigong" <zhigong_song@...802...>
> Date: Sat, 14 Oct 2017 15:19:05 -0400
> Cc: cnegre@...795..., sjplimp@...3...
> Content-Type: multipart/alternative; boundary="
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> This is a heavy lammps users from Brown University. I am very excited to
> find that tight-binding method is implemented with lammps and make it
> complie successfully. However, when I finished the testing in example
> directory, I realized that there are only C,H,N,O potentials within. I am
> forced on mechanical properties of materials Thus, I am just wondering if
> there are TB potentials of other elements. Or where could I get them?
> Thanks a lot for all your contributions on it,
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