Topic Guides

The conceptual parts of this topic guide predate the kmos3 paper (arXiv). Please refer to the paper for a thorough background on KMC and lattice KMC on crystal surfaces. The more technical parts stated below might still be useful for using kmos3.

• The Concept of Kinetic Monte Carlo
  • Why use Kinetic Monte Carlo?
  • Basic Kinetic Carlo Algorithm
  • Justification of the Algorithm
  • Further Reading
• Modelling Workflows
  • KMC Modeling
  • Kmos3 Workflows
• The kmos3 Implementation
  • How the kmos3 KMC Algorithm Works
  • The kmos3 O(1) Solver
• The kmos3 Data Model
• The Site/Coordinate Syntax
  • Manual Generation
  • Advanced Coordinate Techniques
  • Taking it Home
• The Process Syntax
  • Adsorption
  • Diffusion
  • Avoid Double Counting
  • Taking It Home
• Modeling Lateral Interactions
  • Lateral Interaction Models
  • Conquering Combinatorics with itertools
  • The otf Backend
• Temporal Acceleration