Topic Guides

The conceptual parts of this topic guide predate the kmos 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 kmos.

• 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
  • kmos workflows
• The kmos data model
• How the kmos kMC algorithm works
  • The kmos O(1) solver
• The otf Backend
  • Reference
  • Example
  • Advanced OTF rate expressions
  • Running otf-kmos models
  • Known Issues
• The Process Syntax
  • Adsorption
  • Diffusion
  • Avoid Double Counting
  • Taking It Home
• The Site/Coordinate Syntax
  • Manual generation
  • Advanced Coordinate Techniques
  • Taking it home
• Developer’s guide
  • Introduction and disclaimer
  • Some nomenclature.
  • The three backends
  • The structure of the FORTRAN code.
  • Key data-structures
  • One kmc step in kmos
  • The code generation routines