LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] On adding a density and temperature dependent Yukawa force in LAMMPS
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] On adding a density and temperature dependent Yukawa force in LAMMPS


From: Abdourahmane Diaw <rahmane@...7276...>
Date: Mon, 11 Dec 2017 14:53:56 -0700

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:
  1. 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.
  2. Electrons density is obtained from OFDFT, by basically solving a Poisson equation.
  3. Ionization state Z* is calculated with an average atom model.
  4. 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.

Best wishes,
Rahm