DOAJ Open Access 2025

Nested Sampling for Exploring Lennard-Jones Clusters

Lune Maillard Fabio Finocchi César Godinho Martino Trassinelli

Abstrak

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 <tt>nested_fit</tt> program, which implements slice sampling as search algorithm. We study here the 7-atom and 36-atom clusters to benchmark <tt>nested_fit</tt> for the exploration of potential energy surfaces. We find that <tt>nested_fit</tt> 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.

Topik & Kata Kunci

Mechanical drawing. Engineering graphics Physical and theoretical chemistry

Penulis (4)

Lune Maillard

Fabio Finocchi

César Godinho

Martino Trassinelli

Format Sitasi

APA MLA BibTeX

Maillard, L., Finocchi, F., Godinho, C., Trassinelli, M. (2025). Nested Sampling for Exploring Lennard-Jones Clusters. https://doi.org/10.3390/psf2025012008

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Informasi Jurnal

Tahun Terbit: 2025
Sumber Database: DOAJ
DOI: 10.3390/psf2025012008
Akses: Open Access ✓