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License: GNU General Public License v2.0

Shell 0.44% C++ 82.05% Python 2.30% Perl 0.28% C 1.00% Emacs Lisp 0.01% Arc 0.12% Fortran 4.04% Tcl 6.73% MATLAB 0.05% Awk 0.01% xBase 0.01% Pawn 0.01% Gnuplot 0.01% Cuda 1.64% Makefile 0.27% CMake 0.95% AMPL 0.02% Metal 0.01% Jupyter Notebook 0.06%

lammps_mie_fh's Introduction

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).

Our paper on the implementation and benchmarking is currently under submission. (More info will come)

If you have any questions or issues with this extension, please feel free to open an issue or contact the author directly.

Happy simulations!

lammps_mie_fh's People

Contributors

akohlmey avatar rbberger avatar stanmoore1 avatar jrgissing avatar junghans avatar julient31 avatar athomps avatar yafshar avatar ellio167 avatar pakketeretet2 avatar ndtrung81 avatar jtclemm avatar evoyiatzis avatar ibaned avatar ohenrich avatar tomswinburne avatar andeplane avatar giacomofiorin avatar alxvov avatar toquydong avatar martok avatar donatas-surblys avatar dsbolin avatar oywg11 avatar rhalver avatar wmbrownintel avatar vsevak avatar skyreflectedinmirrors avatar eagunn avatar cnegre avatar

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