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One essential question in material sciences is how to bridge the gap between the microscopic picture and a macroscopic description. The former involves contact forces and deformations, whereas the latter concerns tensorial quantities like…

Performing shell model calculations for heavy nuclei is a long-standing problem in nuclear physics. The shell model truncation in the configuration space is an unavoidable step. The Projected Shell Model (PSM) truncates the space under the…

This work presents a technique for particle size generation and placement in arbitrary closed domains. Its main application is the simulation of granular media described by disks. Particle size generation is based on the statistical…

Quantum state tomography (QST) is the gold standard technique for obtaining an estimate for the state of small quantum systems in the laboratory. Its application to systems with more than a few constituents (e.g. particles) soon becomes…

A sphere is a fundamental geometric object widely used in (computer aided) geometric design. It possesses rational parameterizations but no parametric polynomial parameterization exists. The present study provides an approach to the optimal…

Shape2SAS is a web application that allows researchers and students to build intuition and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by…

MPS-VG, a Virtual Grating (VG) model for the Lagrangian mesh-free Moving Particle Semi-implicit (MPS) method is proposed for replacing conventional particle-based solid modeling of gratings with a set of thin inclined slats. Unlike most…

Traditional explicit 3D representations, such as point clouds and meshes, demand significant storage to capture fine geometric details and require complex indexing systems for surface lookups, making functional representations an efficient,…

We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…

Accurate descriptions of reference systems are a central task in liquid-state theories for the study of more complex systems. Using scaled particle theory (SPT), we derive a fully analytical description of the thermodynamic properties of a…

Determining the optimal number and identity of structural clusters from an ensemble of molecular configurations continues to be a challenge. Recent structural clustering methods have focused on the use of internal coordinates due to the…

Statistical shape modeling (SSM) characterizes anatomical variations in a population of shapes generated from medical images. SSM requires consistent shape representation across samples in shape cohort. Establishing this representation…

In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\"odinger equation. Repeating this for many different configurations allows one to determine the potential…

Volume approximation is an important problem found in many applications of computer graphics, vision, and image processing. The problem is about computing an accurate and compact approximate representation of 3D volumes using some simple…

Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM)…

The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…

Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…

We study the electromagnetic behaviour of dense, spherical clusters made of hundreds of plasmonic nanoparticules under illumination by a plane wave. Using high-precision T-matrix numerical calculations, we compute the multipolar response of…

We propose a technique of compensating the spurious reflections implied by the multiple-scattering (MS) method, commonly used for analyzing finite photonic crystal (PC) systems, to obtain exact values of characteristic parameters, such as…

Candidate microstates of a spherically symmetric geometry are constructed in the group field theory formalism for quantum gravity, for models including both quantum geometric and scalar matter degrees of freedom. The latter are used as a…