Dear LAMMPS developers,
I am trying to implement an electron model into LAMMPS.
This model is already in the ddcMD code of LLNL but this code is not open-source. My goal is to build this into LAMMPS.
The main features of this
model called MOD-MD (as Multiscale Orbitial Free density functional
theory- Molecular Dynamics) are as follows:
- Ions interact through a generalized Yukawa force F[ne,Te,Z*]. Here ne(r) is the electrons density, T_e(t) is their temperature and Z* is the average ionization.
- Electrons density is obtained from OFDFT, by basically solving a Poisson equation.
- Ionization state Z* is calculated with an average atom model.
- Electron temperature is obtained according to the heat diffusion
equation. A technique similar to what the TTM fix does.
I am trying to build all these into the fix_ttm.cpp. However, I am not sure if this is the right way to do this in LAMMPS.
I would very much appreciate any suggestions and recommendations on how this could be done successfully in LAMMPS.