The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with formally complete basis set. Since the development any potential requires careful selection training data and thorough validation, an automation construction dataset well indication model's uncertainty are highly desirable. In this work, we compare performance two approaches for AC...

We have performed constant temperature two-dimensional molecular dynamicssimulations of a binary Lennard-Jones material, representing an idealized metallic alloy or amaterial containing a specified fraction of an additive atomic species. Differences in the interatomicpotentials between the atomic species can lead to clustering of the alloy atoms. An exponentialdistribution of cl...

The early stages of thin film formation by thermal atom deposition are modeled by a system of kinetic rate equations which describe atomic clustering phenomena. Specifically, a set of discrete kinetic rate equations, used to model small atomic clusters, is coupled to a set of kinetic moment equations which model large atomic clusters with a continuum description. Cluster growth and dissociation...

In the past decade, coupled-cluster theory has seen a renaissance in nuclear physics, with computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei with product-state references, and it describes many aspects of weakly bound and unbound nuclei. This report reviews the technical and conceptual developments of this method in nuclear physics, and the results of coupl...