2025/01/20 by Maillard, Lune, Finocchi, Fabio, Godinho, César +1 · 2 citations
#Computational Physics (physics.comp-ph) #FOS: Physical sciences
paper · doi:10.48550/arxiv.2501.11370
Lennard-Jones clusters, while an easy system, have a significant number of non equivalent configurations that increases rapidly with the number of atoms in the cluster. Here, we aim at determining the cluster partition function; we use the nested sampling algorithm, which transforms the multidimensional integral into a one-dimensional one, to perform this task. In particular, we use the nestedfit program, which implements slice sampling as search algorithm. We study here the 7-atom and 36-atom clusters to benchmark nestedfit for the exploration of potential energy surfaces. We find that nestedfit is able to recover phase transitions and find different stable configurations of the cluster. Furthermore, the implementation of the slice sampling algorithm has a clear impact on the computational cost.