The adaptive kinetic Monte Carlo (aKMC) method is a method to coarse grain molecular dynamics for rare event systems. 1 2 A rare event system is one in which the interesting dynamics is …

AKMC Tutorial¶ You can find a sample setup for the AKMC method in the examples/akmc-pt directory of your copy of eon. The system is a Pt heptamer island on a Pt(111) surface:

akmc: Run an adaptive kinetic monte carlo simulation. hessian : Calculate the Hessian matrix for the specified configuration in a process. random_seed : Takes an integer number for the …

The adaptive kinetic Monte Carlo (aKMC) method is a method to coarse grain molecular dynamics for rare event systems as described in Henkelman and Jónsson [AK_HJonsson01], Xu and …

The EON software package contains a set of algorithms used primarily to model the evolution of atomic scale systems over long time scales. Standard molecular dynamics algorithms, based …

In aKMC simulations where there are vastly different rates, the simulation can get stuck in a group of states connected by relatively fast rates. In order to explore slower transitions, a …

AKMC 是一种可以即时执行的动力学蒙特卡洛（KMC）模拟算法，无需预先定义一组状态和反应机制。 通过定位势能面上的鞍点确定反应机制，然后运用谐波过渡态理论（HTST）计算反应速 …

2014年5月9日 · AKMC is a method to dynamically build a rate table during a KMC simulation . For each new unique state that the system visits, searches are preformed to find low energy first …

Tutorials¶. AKMC Tutorial. Parallel Replica Tutorial. Basin Hopping Tutorial. EON. Download; Installation; Tutorials; Documentation; Development. Source Code Browser

除了通过对提议分布进行限制得到Gibbs算法，在MCMC的框架下又出现了一种新的算法，也就是Kinetic Monte Carlo或者Gillespie算法。 这一方向是对Metropolis-Hasting算法中每步都考虑是 …