Related papers: Sequential Voronoi diagram calculations using simp…
Solid-state synthesis from powder precursors is the primary processing route to advanced multicomponent ceramic materials. Designing ceramic synthesis routes is usually a laborious, trial-and-error process, as heterogeneous mixtures of…
Deformation of crystalline materials is an interesting example of complex system behaviour. Small samples typically exhibit a stochastic-like, irregular response to externally applied stresses, manifested as significant sample-to-sample…
An "experimental" study on the randomness of the fractional digits of $\pi$, $e$ and $\phi$ irrational numbers are presented. This is done by exploiting the $1D$ Poisson-Voronoi tessellation. We employed two approaches and in both cases,…
This work concerns adaptive refinement procedures for meshes of polygonal virtual elements. Specifically, refinement procedures previously proposed by the authors for structured meshes are generalized for the challenging case of arbitrary…
Complex organic molecules (COMs) have been widely observed in molecular clouds and protostellar environments. One of the formation mechanisms of COMs is radical reactions on the icy grain surface driven by UV irradiation. While many…
We describe how the nested soft-collinear subtraction scheme [1] can be used to compute the next-to-next-to-leading order (NNLO) QCD corrections to the production of an arbitrary number of gluonic jets in hadron collisions. We show that the…
Higher-order perturbative calculations in Quantum (Field) Theory suffer from the factorial increase of the number of individual diagrams. Here I describe an approach which evaluates the total contribution numerically for finite temperature…
It is standard in chemistry to represent a sequence of reactions by a single overall reaction, often called a complex reaction in contrast to an elementary reaction. Photosynthesis $6 \text{CO}_2+6 \text{H}_2\text{O} \to \…
Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…
We investigate the combinatorial complexity of geodesic Voronoi diagrams on polyhedral terrains using a probabilistic analysis. Aronov etal [ABT08] prove that, if one makes certain realistic input assumptions on the terrain, this complexity…
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…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
Secondary reactions induced by relativistic beams in inverse kinematics in a thick target are relevant in several fields of experimental physics and technology, like secondary radioactive beams, production of exotic nuclei close to the…
Major advances in state-of-the-art theoretical methods coupled with advances in computational architectures have opened the doorway to large-scale computations on elements across the periodic table, allowing the inclusion of fully…
This article employs the relation between probabilities of two consecutive values of a Poisson random variable to derive conditions for the weak convergence of point processes to a Poisson process. As applications, we consider the starting…
Viscoelasticity and related phenomena are of great importance in the study of mechanical properties of material especially, biological materials. Certain materials show some complex effects in mechanical tests, which cannot be described by…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
Although Poisson-Voronoi diagrams have interesting mathematical properties, there is still much to discover about the geometrical properties of its grains. Through simulations, many authors were able to obtain numerical approximations of…
Modeling molecules as undirected graphs and chemical reactions as graph rewriting operations is a natural and convenient approach tom odeling chemistry. Graph grammar rules are most naturally employed to model elementary reactions like…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…