On the Problem of Bimetallic Nanostructures Optimization: An Extended Two-Stage Monte Carlo Approach

Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers

“…[22] Even focusing on the study of the global optimization of metal nanoparticles and nanoalloys only, there has been intense research activity and much effort, because of the importance of these systems both in fundamental science and in practical applications. [23][24][25][26][27] Different methods have been recently developed to tackle the problem of global optimization: basin hopping [28] and evolutionary-based algorithms, [29][30][31][32][33][34][35][36][37] lattice Monte Carlo, [38] mirror-rotation optimization algorithms, [39] curvilinear coordinate, [40] biminima optimizations, [41,42] and particle swarm optimization. [43] Global optimization is a very challenging task already for one-component (elemental) nanoparticles due to the enormous number of local equilibrium configurations (i.e., of local minima) of the PES, which is expected to exponentially increase with the number of atoms N. [44][45][46] These local minima correspond to different geometric structures which in principle can present quite different properties.…”

“…[ 22 ] Even focusing on the study of the global optimization of metal nanoparticles and nanoalloys only, there has been intense research activity and much effort, because of the importance of these systems both in fundamental science and in practical applications. [ 23–27 ] Different methods have been recently developed to tackle the problem of global optimization: basin hopping [ 28 ] and evolutionary‐based algorithms, [ 29–37 ] lattice Monte Carlo, [ 38 ] mirror‐rotation optimization algorithms, [ 39 ] curvilinear coordinate, [ 40 ] biminima optimizations, [ 41,42 ] and particle swarm optimization. [ 43 ]…”