Kinetic Monte Carlo (KMC)

Goal

Run kinetic Monte Carlo simulations to evolve a system on experimental (long) timescales using a continuous-time Markov jump process defined by elementary events and their rates.

This skill focuses on best-practice, physics-grounded KMC:

• correct rejection-free time advancement (no time-step error),
• good event/rate bookkeeping,
• detailed balance / microreversibility checks when appropriate,
• practical handling of "flickers" / superbasins,
• and robust postprocessing (event stats, MSD -> diffusivity, Arrhenius).

This skill is designed to compose with:

• chem-neb-barrier — compute migration barriers via NEB with MLIPs.
• mat-phonon — compute vibrational frequencies for hTST prefactors (Vineyard formula).
• mat-diffusion-analysis — MSD fitting, Arrhenius analysis, and D → σ via Nernst-Einstein.