Related papers: Study of fragmentation using clusterization algori…
Linear binary fragmentation of synthetic fractal-like agglomerates composed of spherical, equal-size, touching monomers is numerically investigated. Agglomerates of different morphologies are fragmented via random bond removal. The…
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…
Attributed graph clustering, which aims to group the nodes of an attributed graph into disjoint clusters, has made promising advancements in recent years. However, most existing methods face challenges when applied to large graphs due to…
Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…
We present a high statistics lattice calculation of the B--meson binding energy $\overline{\Lambda}$ of the heavy--quark inside the pseudoscalar B--meson. Our numerical results have been obtained from several independent numerical…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…
Simulated Annealing (SA) is a widely used stochastic optimization algorithm, yet much of its theoretical understanding is limited to asymptotic convergence guarantees or general spectral bounds. In this paper, we develop a finite-time…
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods have advanced our understanding of mechanochemical processes,…
A simple model of ballistic aggregation and fragmentation is proposed. The model is characterized by two energy thresholds, Eagg and Efrag, which demarcate different types of impacts: If the kinetic energy of the relative motion of a…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
We present an algorithm (CaSPA) which accounts for the effects of periodic boundary conditions in the calculation of size of percolating aggregated clusters. The algorithm calculates the gyration tensor, allowing for a mixture of infinite…
Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…
We investigate properties of the Generator Coordinate Method (GCM) on a collective basis of Antisymmetrized Quasi-Cluster (AQC) states to describe the cluster-shell competition in $^{20}$Ne and $^{24}$Mg due to the spin-orbit interaction.…
Quantum annealing is a heuristic optimization algorithm that exploits quantum evolution to approximately find lowest energy states. Quantum annealers have scaled up in recent years to tackle increasingly larger and more highly connected…
The excitation energy and the nuclear density at the time of breakup are extracted for the $\alpha + ^{197}Au$ reaction at beam energies of 1 and 3.6 GeV/nucleon. These quantities are calculated from the average relative velocity of…
Spectral clustering approaches have led to well-accepted algorithms for finding accurate clusters in a given dataset. However, their application to large-scale datasets has been hindered by computational complexity of eigenvalue…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…
Quantum-chemical fragmentation methods offer an efficient approach for the treatment of large proteins, in particular if local target quantities such as protein--ligand interaction energies, enzymatic reaction energies, or spectroscopic…
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…