AtomREM: Non-empirical seeker of the minimum energy escape paths on many-dimensional potential landscapes without coarse graining

Published: 7 April 2020| Version 1 | DOI: 10.17632/ys5mpgjfc8.1


Recently a non-empirical stochastic walker algorithm has been developed to search for the minimum-energy escape paths from the minima of the potential surface (Akashi and Nagornov, 2018; Nagornov and Akashi, 2019). This method is based on the Master equation for the distribution function of the atomic configuration which has a nature to seek the reaction path up along the valley of the potential surface. This paper introduces AtomREM (Atomistic Rare Event Manager), which is an MPI parallelized solver program package for executing this method, which yields reaction pathways in terms of the microscopic evolution of atomic positions. It is open-source and released under the GNU General Public License (GPL). A feature AtomREM interfaces with the LAMMPS Molecular Dynamics Simulator as a library of versatile potential functions for application to various systems. Examples of the applications to molecular and solid systems are presented.



Computational Physics