Related papers: Voronoi Construction for Improving Numerical Calcu…
Inertial particle data from three-dimensional direct numerical simulations of particle-laden homogeneous isotropic turbulence at high Reynolds number are analyzed using Voronoi tessellation of the particle positions, considering different…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…
Crystallography, the primary method for determining the three-dimensional (3D) atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
We revisit a new type of a Voronoi diagram, in which distance is measured from a point to a pair of points. We consider a few more such distance functions, based on geometric primitives, and analyze the structure and complexity of the…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…
The purpose of this note is to clarify the effect of the finite size of spherical particles upon the characteristics of their spatial distribution through a random Poisson process (RPP). This information is of special interest when using…
This document attempts to clarify potential confusion regarding electrostatics calculations, specifically in the context of biomolecular structure and specifically as regards the units typically used to contour/visualize isopotential…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
We dynamically simulate fractionation (partitioning of particle species) during spinodal gas-liquid separation of a size-polydisperse colloid, using polydispersity up to ~40% and a skewed parent size distribution. We introduce a novel…
Three-dimensional Voronoi analysis is used to quantify the clustering of inertial particles in homogeneous isotropic turbulence using data from numerics and experiments. We study the clustering behavior at different density ratios and…
Variation principle has been developed to calculate many-particle effects in crystals. Within the framework of quasi-particle concept the variation principle has been used to find one-electron states with taking into account of effects due…
Voronoi diagrams are a fundamental geometric data structure for obtaining proximity relations. We consider collections of axis-aligned orthogonal polyhedra in two and three-dimensional space under the max-norm, which is a particularly…
Structures involving solid particles of nanometric dimensions play an increasingly important role in material sciences. These structures are often characterized through the vibrational properties of their constituent particles, which can be…
We study the numerical behaviour of a particle method for gradient flows involving linear and nonlinear diffusion. This method relies on the discretisation of the energy via non-overlapping balls centred at the particles. The resulting…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
We study random bubble lattices which can be produced by processes such as first order phase transitions, and derive characteristics that are important for understanding the percolation of distinct varieties of bubbles. The results are…
We track particle motions in a granular material subjected to compaction using a laser scattering based imaging method where compaction is achieved through thermal cycling. Particle displacements in this jammed fluid correlate strongly with…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…