KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily extended and customized by the user to allow for the development of complex custom KMC models for specific systems without having to modify the core functionality of the program. Analysis modules and on-the-fly elementary step diffusion rate calculations can be i... Title of program: KMCLib Catalogue Id: AESZ_v1_0 Nature of problem Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation can not reach time scales of relevance for modeling the slow dynamics. Versions of this program held in the CPC repository in Mendeley Data AESZ_v1_0; KMCLib; 10.1016/j.cpc.2014.04.017 AESZ_v1_1; KMCLib v1.1; 10.1016/j.cpc.2015.06.016

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018）。
摘要：KMCLib是一款用于晶格动力学蒙特卡洛（Lattice Kinetic Monte Carlo，KMC）模拟的通用框架。该程序可支持一维、二维或三维空间内数百万粒子的扩散与反应模拟，其设计便于用户进行扩展与自定义，无需修改程序核心功能，即可针对特定体系开发复杂的定制化KMC模型。程序内置分析模块与运行时基元步骤扩散速率计算功能，相关功能可[原文未完整表述]。
程序名称：KMCLib
目录编号：AESZ_v1_0
问题本质：在计算材料科学与催化诸多领域中，对缓慢演化动力学开展原子尺度模拟是一项重大挑战。当目标稀有事件动力学的速率较典型原子振动频率慢数个数量级时，直接对模拟中粒子的运动方程进行传播，无法达到模拟缓慢动力学所需的相关时间尺度。
Mendeley数据集中CPC库内留存的该程序版本如下：
AESZ_v1_0；KMCLib；10.1016/j.cpc.2014.04.017
AESZ_v1_1；KMCLib v1.1；10.1016/j.cpc.2015.06.016