Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers (Adv. Theory Simul. 9/2023)

The search for the lowest-energy structures of binary nanoparticles is very challenging, due the great complexity of their energy landscape. In article 2300268, Daniele Rapetti, Cesare Roncaglia, and Riccardo Ferrando develop a new optimization algorithm in which Monte Carlo walkers run in parallel at different levels with specific tasks, and communicate with each other. Cover art by Ms. Laura Ferrando.