检索结果-内蒙古大学图书馆

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

引用

COMPUTER PHYSICS COMMUNICATIONS 2020年 254卷 107260-107260页

作者： Nagornov, Yuri S. Akashi, Ryosuke Univ Tokyo Dept Phys Bunkyo Ku Tokyo 1130033 Japan

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. Program summary Program Title: AtomREM (Atomistic Rare-Event Manager) Program Files doi: http://***/10.17632/ys5mpgjfc8.1 Licensing provisions: GNU General Public License 3 Programming language: Fortran 90 and C Supplementary material: Result movies of simulation for argon solid and (CH2)(4) molecule Nature of problem: AtomREM has been developed to help to find a reaction path on the atomic level using weighted Langevin mechanics on the inverse potential landscape. The method describes the low temperature transformation of complex systems without artificial forces or/and collective variables. Solution method: Recently [1] we designed a non-empirical scheme to search for the minimum-energy escape paths from the minima of the potential surface to unknown saddle points nearby with one dimensional application. The method is based on the Master equation and its solver algorithm is constructed to move the walkers up the surface through the potential valleys [2]. The stochastic algorithm uses a birth/death stochastic processes for numerous

关键词： Potential landscape Reaction paths Minimum-energy escape paths Langevin mechanics Non-empirical scheme Stochastic algorithm parallel mpi implementation

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：