Related papers: Voronoi Construction for Improving Numerical Calcu…
In this paper, we review the computational aspects of a multiscale dissipative particle dynamics model for complex fluid simulations based on the feature-rich geometry of the Voronoi tessellation. The geometrical features of the model are…
The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…
Probabilistic circuits (PCs) enable exact and tractable inference but employ data independent mixture weights that limit their ability to capture local geometry of the data manifold. We propose Voronoi tessellations (VT) as a natural way to…
This paper provides a survey of spherical designs and their applications, with a particular emphasis on the perspective of ``numerical analysis''. A set \(X_N\) of \(N\) points on the unit sphere \(\mathbb{S}^d\) is called a…
We introduce a new class of spatial-temporal point processes based on Voronoi tessellations. At each step of such a process, a point is chosen at random according to a distribution determined by the associated Voronoi cells. The point is…
In this article, we investigate vacuum leakage detection problems in composite manufacturing. Our approach uses Voronoi diagrams, a well-known structure in discrete geometry. The Voronoi diagram of the vacuum connection positions partitions…
A version of the configuration interaction method, which has been recently developed to deal with large number of valence electrons, has been used to calculate magnetic dipole and electric quadrupole hyperfine structure constants for a…
A longstanding open question in the field of dense disordered matter is how precisely structure and dynamics are related to each other. With the advent of machine learning, it has become possible to agnostically predict the dynamic…
We present a general framework for computing two-dimensional Voronoi diagrams of different classes of sites under various distance functions. The framework is sufficiently general to support diagrams embedded on a family of two-dimensional…
Voronoi tessellations have been used to model the geometric arrangement of cells in morphogenetic or cancerous tissues, however so far only with flat hypersurfaces as cell-cell contact borders. In order to reproduce the experimentally…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
We have recently developed a mean-field theory to estimate the packing fraction of non-spherical particles [A. Baule et al., Nature Commun. (2013)]. The central quantity in this framework is the Voronoi excluded volume, which generalizes…
This article provides numerical evidence that under volume constraint the ball is the set which maximizes the perimeter of the least-perimeter partition into cells with prescribed areas. We introduce a numerical maximization algorithm which…
A numerically efficient, accurate, and easily implemented integration scheme over convex Voronoi polyhedra (VP) is presented for use in {\it ab-initio} electronic-structure calculations. We combine a weighted Voronoi tessellation with…
Voronoi tessellation, also known as Voronoi diagram, is an important computational geometry technique that has applications in various scientific disciplines. It involves dividing a given space into regions based on the proximity to a set…
A simple model for the solidification of globular grains in metallic alloys is presented. Based on the Voronoi diagram of the nuclei centers, it accounts for the curvature of the grains near triple junctions. The predictions of this model…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
This work is an attempt to give a brief overview of the implementation of the statistical ther- modynamics to hadronic matter. The possibility to use the hydrodynamic approach for developing the physical model of the formation of exotic…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…