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lammps_mie_fh

https://github.com/thermotools/lammps_mie_fh

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  • Host: GitHub
  • Owner: thermotools
  • License: gpl-2.0
  • Language: C++
  • Default Branch: main
  • Size: 543 MB
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Created over 2 years ago · Last pushed about 2 years ago
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README.md

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 (miefh1/cut and miefh2/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 Krper. Annalen der Physik, 316(8), 657-697.

(Avendano) Avendano, C., Lafitte, T., Galindo, A., Adjiman, C. S., Jackson, G., & Muller, E. A. (2011). SAFT- 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, ., Mller, E. A., & Wilhelmsen, . (2019). Equation of state and force fields for FeynmanHibbs-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, ivind (2024). Mie-FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures. SoftwareX, 26, 101716. {bibtex} @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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Dependencies

doc/utils/converters/setup.py pypi
doc/utils/requirements.txt pypi
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  • breathe ==4.34.0
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  • six ==1.16.0
  • sphinx_tabs ==3.4.1
  • sphinxcontrib-spelling ==7.6.2
python/pyproject.toml pypi
python/setup.py pypi
python/wheel_requirements.txt pypi
  • build *
  • pip *
  • setuptools *
  • wheel *
tools/eff/setup.py pypi