KMCLib 1.1: Extended random number support and technical updates to the KMCLib general framework for kinetic Monte-Carlo simulations

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We here present a revised version, v1.1, of the KMCLib general framework for kinetic Monte-Carlo (KMC) simulations. The generation of random numbers in KMCLib now relies on the C++11 standard library implementation, and support has been added for the user to choose from a set of C++11 implemented random number generators. The Mersenne-twister, the 24 and 48 bit RANLUX and a ‘minimal-standard’ PRNG are supported. We have also included the possibility to use true random numbers via the C++11 st... Title of program: KMCLib v1.1 Catalogue Id: AESZ_v1_1 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 本文现公布KMCLib动力学蒙特卡洛（kinetic Monte-Carlo, KMC）模拟通用框架的修订版v1.1。KMCLib的随机数生成功能现已基于C++11标准库实现，并新增支持用户从一组C++11实现的随机数生成器中进行选择。所支持的生成器包括梅森旋转发生器（Mersenne-twister）、24位与48位RANLUX算法，以及一款"最小标准"伪随机数生成器（Pseudo-Random Number Generator, PRNG）。此外，程序还支持通过C++11标准库调用真随机数…… 程序标题：KMCLib v1.1 目录编号：AESZ_v1_1 问题性质 缓慢演化动力学的原子尺度模拟，是计算材料科学与催化诸多领域中的重大挑战。当所关注的稀有事件动力学相较于模拟中粒子的典型原子振动频率慢数个数量级时，直接对模拟体系内粒子的运动方程进行数值传播，无法达到建模该缓慢动力学所需的相关时间尺度。 本程序在孟德莱数据（Mendeley Data）的CPC存储库中的版本：AESZ_v1_0；KMCLib；10.1016/j.cpc.2014.04.017；AESZ_v1_1；KMCLib v1.1；10.1016/j.cpc.2015.06.016

搜集汇总

背景与挑战

背景概述

该数据集是KMCLib动力学蒙特卡洛模拟框架的1.1版本，主要更新包括扩展了随机数支持，基于C++11标准库集成了多种随机数生成器（如Mersenne-twister和RANLUX），并增加了真随机数选项，适用于材料科学和催化领域的原子尺度缓慢动力学模拟。数据集发布于2015年，属于计算物理和物理化学类别，旨在解决稀有事件动态模拟的时间尺度挑战。