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We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
A new method for calculating the symmetry-projected energy of coupled-cluster singles and doubles (CCSD) wave function through the Monte Carlo method is proposed. We present benchmark calculations in considering the three-level Lipkin model…
Clustering has become an indispensable tool in the presence of increasingly large and complex data sets. Most clustering algorithms depend, either explicitly or implicitly, on the sampled density. However, estimated densities are fragile…
By studying the structures of clusters bound by a model potential that favours polytetrahedral order, we find a previously unknown series of `magic numbers' (i.e. sizes of special stability) whose polytetrahedral structures are…
We present a comprehensive approach to the modeling, performance analysis, and design of clustered molecular nanonetworks in which nano-machines of different clusters release an appropriate number of molecules to transmit their sensed…
We explore the ground-state properties of nuclear clusters embedded in a gas of nucleons with the help of Skyrme-Hartree-Fock microscopic calculations. Two alternative representations of clusters are introduced, namely coordinate-space and…
This paper presents an accurate density computation approach for large dark matter simulations, based on a recently introduced phase-space tessellation technique and designed for massively parallel, heterogeneous cluster architectures. We…
A statistical model for the calculation of the ionisation-cluster size distribution in nanodosimetry is proposed. It is based on a canonical ensemble and derives from the well-known nuclear droplet model. The model especially can be applied…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
The caustic technique measures the mass of galaxy clusters in both their virial and infall regions and, as a byproduct, yields the list of cluster galaxy members. Here we use 100 galaxy clusters with mass M200>=1E14 Msun/h extracted from a…
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy…
From a scalar field defined at the corner of a cube, an isosurface can be extracted using the Marching Cube algorithm. The isosurface separates the cell into two or more partial cells. A similar situation arises when an material interface…
We present microscopic calculations of low energy scattering observables in all possible four nucleon systems : n-3H, p-3He and p-3H. Results were obtained by solving Faddeev-Yakubovski equations in configuration space, appropriately…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to…
Data clustering is an instrumental tool in the area of energy resource management. One problem with conventional clustering is that it does not take the final use of the clustered data into account, which may lead to a very suboptimal use…
We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na_{n}, n=2-6), as well as closed-shell cation clusters (Na_{n}^{+},…
We computed ground-state energies of calcium isotopes from 42Ca to 48Ca by means of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. Calculations were performed by replacing the 40Ca core with a mean-field self consistent potential…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…