This repository contains an extension for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) that implements a quantum correction pair potential based on Feynman-Hibbs corrected Mie potential.
The Mie-FH potential is defined as:
The two new pair style files (mie_fh1/cut and mie_fh2/cut) are located at EXTRA-PAIR folder. This extension should work with different versions of LAMMPS. However, we include the LAMMPS stable 2022 version here.
To install the Mie-FH, follow these steps:
git clone https://github.com/thermotools/lammps_mie_fh.git
cd lammps_mie_fh
cd src
make yes-extra-pair
make yes-molecule
make -j4 mpi
mpirun -np 4 lmp_mpi -in ../Mie-FH1-npt.lmp
To use this potential, see example Mie-FH1-npt.lmp file. Note that the the Mie-FH pair potential is temperature dependant.
Please cite the following papers when using this extension in your research:
(Mie) Mie, G. (1903). Zur kinetischen Theorie der einatomigen Körper. Annalen der Physik, 316(8), 657-697.
(Avendano) Avendano, C., Lafitte, T., Galindo, A., Adjiman, C. S., Jackson, G., & Müller, E. A. (2011). SAFT-γ force field for the simulation of molecular fluids. 1. A single-site coarse grained model of carbon dioxide. The Journal of Physical Chemistry B, 115(38), 11154-11169.
(Aasen) Aasen, A., Hammer, M., Ervik, Å., Müller, E. A., & Wilhelmsen, Ø. (2019). Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium. The Journal of Chemical Physics, 151(6).
(Trinh) Trinh, Thuat T and Hammer, Morten and Sharma, Vishist and Wilhelmsen, Øivind (2024). Mie-FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures. SoftwareX, 26, 101716.
@article{trinh2024mie,
title={Mie--FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures},
author={Trinh, Thuat T and Hammer, Morten and Sharma, Vishist and Wilhelmsen, {\O}ivind},
journal={SoftwareX},
volume={26},
pages={101716},
year={2024},
publisher={Elsevier}
}
If you have any questions or issues with this extension, please feel free to open an issue or contact the author directly.
Happy simulations!