Implementation of Kinetic Monte Carlo simulations
Per Stoltze

Abstract

We use the simulation of the desorption of a gas from a solid surface as a concrete introduction to the implementation of the kinetic Monte Carlo (KMC) algorithm.

The discussion of the implementation and the source code for a complete implementation have mutual links.

Contents

  1. Introduction
  2. Mechanism
  3. Temperature programmed desorption
  4. Interactions at the surface
  5. The KMC algorithm
  6. Simulation
    1. Software
    2. Phases in a simulation
    3. Timesteps
  7. Implemantation of KMC
    1. Implementation of the grid
    2. Implementation of the event queue
    3. Tabulation of the rates
    4. Treatment of fast events
    5. Treatment of slow events
    6. Selection of the event
    7. The desorption rate
    8. Implementation of output
  8. The source
  9. References
Next
Source
Author Per Stoltze stoltze@fysik.dtu.dk