Abstract
In this paper we present an extended version of the two-stage lattice Monte Carlo approach for optimization of bimetallic nanoalloys proposed in (Mikhov R., Myasnichenko V., Kirilov L., Sdobnyakov N., Matrenin P., Sokolov D., Fidanova S. A Two-Stage Monte Carlo Approach for Optimization of Bimetallic Nanostructures. In: Proceedings of the Federated Conference on Computer Science and Information Systems (FedCSIS), September 6–9, 2020. Sofia, Bulgaria, 285–288 (2020)). The two stages consist of simulated annealing on a larger lattice, followed by simulated diffusion. Both constituent algorithms are fairly similar in structure, but their combination was found to give significantly better solutions than simulated annealing alone. We test the proposed approach on a few examples and discuss how to tune the parameters of the algorithms so that they work together optimally.