Monte Carlo
What are GCMC and fbMC?
The grand-canonical Monte Carlo (GCMC) algorithm generates and samples an ensemble of particles in thermodynamic equilibrium (thermal and chemical) with a reservoir.
Force-bias Monte Carlo (fbMC) is an acceleration technique used to speed up otherwise slow reactions and rearrangements such as phase transitions and growth.
Monte Carlo simulations in AMS
Processes in thermodynamic equilibrium like battery discharge or adsorption isotherms can be studied with the Grand-Canonical Monte Carlo (GCMC) algorithm in AMS. The force-bias Monte Carlo algorithm has been used to atomic layer deposition, surface diffusion, growth and healing processes. Thanks to the AMS driver concept, MD settings can easily be ported between compute engines, both internal and external, e.g. via the interface to the atomic simulation environment (ASE) engine.