Related papers: A Fast, Parallel Algorithm for Distant-dependent C…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
We propose to compute approximations to general invariant sets in dynamical systems by minimizing the distance between an appropriately selected finite set of points and its image under the dynamics. We demonstrate, through computational…
Crystal structure prediction (CSP) for inorganic materials is one of the central and most challenging problems in materials science and computational chemistry. This problem can be formulated as a global optimization problem in which global…
We present evidence of the feasibility of using billion core approximate computers to run simple U(1) sigma models, and discuss how the approach might be extended to Lattice Quantum Chromodynamics (LQCD) models. This work is motivated by…
The (1+1)-dimensional kinetic model of crystal growth with simulated self-attraction and random sequential or parallel dynamics is introduced and studied via Monte-Carlo simulations. To imitate the attraction of absorbing atoms the…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
A key goal in the design of probabilistic inference algorithms is identifying and exploiting properties of the distribution that make inference tractable. Lifted inference algorithms identify symmetry as a property that enables efficient…
Owing to their tunability and versatility, the two-dimensional materials are an excellent platform to conduct a variety of experiments. However, laborious device fabrication procedures remain as a major experimental challenge. One…
We consider approximation of diameter of a set $S$ of $n$ points in dimension $m$. E$\tilde{g}$ecio$\tilde{g}$lu and Kalantari \cite{kal} have shown that given any $p \in S$, by computing its farthest in $S$, say $q$, and in turn the…
Lennard-Jones clusters, while an easy system, have a significant number of non equivalent configurations that increases rapidly with the number of atoms in the cluster. Here, we aim at determining the cluster partition function; we use the…
Property prediction is a fundamental task in crystal material research. To model atoms and structures, structures represented as graphs are widely used and graph learning-based methods have achieved significant progress. Bond angles and…
We present a method for the numerical calculation of derivatives of functions of general complex matrices. The method can be used in combination with any algorithm that evaluates or approximates the desired matrix function, in particular…
Classical dependence measures such as Pearson correlation, Spearman's $\rho$, and Kendall's $\tau$ can detect only monotonic or linear dependence. To overcome these limitations, Szekely et al.(2007) proposed distance covariance as a…
We devise the fast adjoint response algorithm for the gradient of physical measures (long-time-average statistics) of discrete-time hyperbolic chaos with respect to many system parameters. Its cost is independent of the number of…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
This article presents an algorithm to compute digital images of Voronoi, Johnson-Mehl or Laguerre diagrams of a set of punctual sites, in a domain of a Euclidean space of any dimension. The principle of the algorithm is, in a first step, to…
We propose a mathematical description of crystal structure: underlying translational periodicity together with the distinct atomic positions up to the symmetry operations in the unit cell. It is consistent with the international table of…
We present a lattice QCD calculation of the form factors and differential decay rates for semileptonic decays of the heavy-light mesons $B$ and $D$ to the final state $\pi l\nu$. The results are obtained with three methodological…
Distance covariance and distance correlation have been widely adopted in measuring dependence of a pair of random variables or random vectors. If the computation of distance covariance and distance correlation is implemented directly…
In this paper we provide a detailed convergence analysis for an unconditionally energy stable, second-order accurate convex splitting scheme for the Modified Phase Field Crystal equation, a generalized damped wave equation for which the…