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thermotools/lammps_mie_fh

Feynman-Hibbs Corrected Mie Pair Potential for LAMMPS

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.

Table of Contents

Introduction

Mie-FH Potential

The Mie-FH potential is defined as:

\ \begin{aligned} \ \frac{u_{i j}\left(r_{i j}\right)}{\mathcal{C}\left(\gamma_{r, i j}, \gamma_{a, i j}\right) \epsilon_{i j}}= & \frac{\sigma_{i j}^{\gamma_r, i j}}{r_{i j}^{\gamma_r, i j}}-\frac{\sigma_{i j}^{\gamma_a, i j}}{r_{i j}^{\gamma_{a, i j}}} \ \ & +D\left(Q_1\left(\gamma_{r, i j}\right) \frac{\sigma_{i j}^{\gamma_r, i j+2}}{r_{i j}^{\gamma_r, i j}+2}-Q_1\left(\gamma_{a, i j}\right) \frac{\sigma_{i j}^{\gamma_{a, i j+2}}}{r_{i j}^{\gamma_{a, i j}+2}}\right) \ \ & +D^2\left(Q_2\left(\gamma_{r, i j}\right) \frac{\sigma_{i j}^{\gamma_r, i j+4}}{r_{i j}^{\gamma_r, i j}+4}-Q_2\left(\gamma_{a, i j}\right) \frac{\sigma_{i j}^{\gamma_a, i j+4}}{r_{i j}^{\gamma_{a, i j}+4}}\right) \ \end{aligned}

Installation

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

Usage

To use this potential, see example Mie-FH1-npt.lmp file. Note that the the Mie-FH pair potential is temperature dependant.

Citation

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!

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