Related papers: Atomic Cluster Expansion for a General-Purpose Int…
Machine-learned interatomic potentials (MLIPs) have become the gold standard for atomistic simulations, yet their extension to magnetic materials remains challenging because spin fluctuations must be captured either explicitly or…
We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic…
Predicting and characterizing phase transitions is crucial for understanding generic physical phenomena such as crystallization, protein folding and others. However, directly observing phase transitions is not always easy, and often one has…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
We introduce the Cluster-EAGLE (C-EAGLE) simulation project, a set of cosmological hydrodynamical zoom simulations of the formation of $30$ galaxy clusters in the mass range $10^{14}<M_{200}/\mathrm{M}_{\odot}<10^{15.4}$ that incorporates…
We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…
The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions (ECI). The ECDOS are used to generate alloy thermodynamic…
A generalized adiabatic connection for ensembles (GACE) is presented. In contrast to the traditional adiabatic connection formulation, both ensemble weights and interaction strength can vary along a GACE path while the ensemble density is…
We present a scheme for entanglement macroscopic atomic ensembles which are four spatially separate regions of an atomic cloud using cluster-correlated beams. We show that the cluster-type polarization-encoded entanglement could be mapped…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…
The use of high-dimensional data for targeted therapeutic interventions requires new ways to characterize the heterogeneity observed across subgroups of a specific population. In particular, models for partially exchangeable data are needed…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
The most efficient MC weights for the calculation of physical, canonical expectation values are not necessarily those of the canonical ensemble. The use of suitably generalized ensembles can lead to a much faster convergence of the…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
This work presents a novel approach to improve phase identification in nanomechanical property maps of multiphase materials, such as those obtained by nanoindentation or atomic force microscopy (AFM). A major challenge in validating…
First-order transitions of system where both lattice site occupancy and lattice spacing fluctuate, such as cluster crystals, cannot be efficiently studied by traditional simulation methods. These methods necessarily fix one of these two…
The thermodynamic and structural properties of (NH$_4$Cl)$_n$ clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations…
Ultracold atoms are increasingly used for high precision experiments that can be utilized to extract accurate scattering properties. This calls for a stronger need to improve on the accuracy of interatomic potentials, and in particular the…