[lammps-users] Interatomic interaction potential parameters

How to get interatomic interaction potential parameters for metals? I want lj/moorse potential parameters for Sn.

Thanks and regards

Karthik V


You have several options:

(1) You can do a literature search to see what other authors working in the field have done when they studied Sn. (Perhaps someone has parameterized Sn using the LJ/Morse potential.)

If this doesn’t work, then you can:

(2) Use a multivariate optimization scheme to do a fit for the parameters using a number of different structural and thermodyanmic properties as targets for your objective function.

(3) Find a colleague who does ab initio quantum chemistry who can do the parameterization for you.

(4) You can learn how to do ab initio quantum chemistry modeling of the system and develop the parameters yourself.

If none of these options appeal to you, then:

(5) You can leave a note under your pillow before you go to sleep, and hope that the Potential Fairy has left the parameters for you when you wake up.

Some of these routes are more effective and efficient than others.