Related papers: Study of fragmentation using clusterization algori…
The equilibrium binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanostructures. Here we investigate the binding-energy scaling law…
In this Communication, we provide numerical evidence indicating that the standard single-reference coupled-cluster (CC) energies can be calculated alternatively to its copybook definition. We demonstrate that the CC energies can be…
In this paper, we report dynamic Monte Carlo simulations of melting and crystallization in a single-chain system. Their free energy barriers are calculated by the umbrella sampling method and can be described well by a simple expression…
This paper deals with the design and analysis of the distributed weighted clustering algorithm SD_DWCA proposed for homogeneous mobile ad hoc networks. It is a connectivity, mobility and energy based clustering algorithm which is suitable…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Algorithmic fairness in clustering aims to balance the proportions of instances assigned to each cluster with respect to a given sensitive attribute. While recently developed fair clustering algorithms optimize clustering objectives under…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
In a recent study (Ref. [1]), quantum annealing was reported to exhibit a scaling advantage for approximately solving Quadratic Unconstrained Binary Optimization (QUBO). However, this claim critically depends on the choice of classical…
Those galaxy clusters which do not belong to the superclusters are referred to as the isolated clusters. Their relative abundance at a given epoch may be a powerful constraint of the dark energy equation of state since it depends strongly…
We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…
We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are…
The reliability of cluster lens reconstruction techniques based on weak lensing is studied in terms of the accuracy of their reproduction of the total cluster mass as a function of distance from the cluster center. To do so, a variety of…
We generalize the small scale dynamics of the universe by taking into account models with an equation of state which evolves with time, and provide a complete formulation of the cluster virialization attempting to address the nonlinear…
We propose extension of the algorithm for numerical modelling of Bose-Einstein correlations (BEC), which was presented some time ago in the literature. It is formulated on quantum statistical level for a single event and uses the fact that…
We investigated the nucleation process at the molecular level. Controlled sticking of individual atoms onto mass selected clusters over a wide mass range has been carried out for the first time. We measured the absolute unimolecular…
In medium binding energies and Mott points for $d$, $t$, $^3$He and $\alpha$ clusters in low density nuclear matter have been determined at specific combinations of temperature and density in low density nuclear matter produced in…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
Intermittent renewable energy resources like wind and solar pose great uncertainty of multiple time scales, from minutes to years, on the design and operation of power systems. Energy system optimization models have been developed to find…
We present an efficient and exact Monte Carlo algorithm to simulate reversible aggregation of particles with dedicated binding sites. This method introduces a novel data structure of dynamic bond tree to record clusters and sequences of…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…