I want to to use an interatomic potential based on “Tangney Scandolo” model to simulate Yittria stabilized ZrO2 but I do not know how to use it in lammps.
This potential consists of two parts (shown in attachment). first part is based on Buckingham type potential, which I know how to implement in lammps. But I have no idea which lammps pair_ style option I should chose for the second part which is the electrostatic one. Can you pleas help me?
Best,
Sepideh
I want to to use an interatomic potential based on “Tangney Scandolo” model to simulate Yittria stabilized ZrO2 but I do not know how to use it in lammps.
This potential consists of two parts (shown in attachment). first part is based on Buckingham type potential, which I know how to implement in lammps. But I have no idea which lammps pair_ style option I should chose for the second part which is the electrostatic one. Can you pleas help me?
Not much.
To implement the coulomb part you will need to write a new pair style (in C++ from scratch) that implements it and you will also need to implement a new and matching charge equilibration fix to realize the self-consistency requirement.