Paper Info
Title
AtomREM: Non-empirical seeker of the minimum energy escape paths on many-dimensional potential landscapes without coarse graining
Abstract
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.
Year
DOI
Venue
2020
10.1016/j.cpc.2020.107260
Computer Physics Communications
Keywords
DocType
Volume
Potential landscape,Reaction paths,Minimum-energy escape paths,Langevin mechanics,Non-empirical scheme,Stochastic algorithm,Parallel MPI implementation
Journal
254
ISSN
Citations 
PageRank 
0010-4655
0
0.34
References 
Authors
0
2
Name
Order
Citations
PageRank
Nagornov Yuri S.100.34
Ryosuke Akashi200.68