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Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods characterize the structure using descriptors such as lattice…
We introduce an algorithm that is able to find the facets of Coulomb diamonds in quantum dot arrays. We simulate these arrays using the constant-interaction model, and rely only on one-dimensional raster scans (rays) to learn a model of the…
We propose an efficient algorithm to analyze $3D$ atomic resolution crystal images based on a fast $3D$ synchrosqueezed wave packet transform. The proposed algorithm can automatically extract microscopic information from $3D$ atomic…
The calculation of physical quantities by lattice QCD simulations requires in some important cases the determination of the inverse of a very large matrix. In this article we describe how stochastic estimator methods can be applied to this…
We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…
Numerical simulations based on radial basis functions have been developed for systems with complex geometries and have been successfully applied across various fields, including seismology, coastal hydrodynamics, and biology. However,…
The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…
We simulate the bond and site percolation models on several three-dimensional lattices, including the diamond, body-centered cubic, and face-centered cubic lattices. As on the simple-cubic lattice [Phys. Rev. E, \textbf{87} 052107 (2013)],…
We give an algorithm that finds a sequence of approximations with Dirichlet coefficients bounded by a constant only depending on the dimension. The algorithm uses the LLL-algorithm for lattice basis reduction. We present a version of the…
Numerical modeling of nematic liquid crystals using the tensorial Landau-de Gennes (LdG) theory provides detailed insights into the structure and energetics of the enormous variety of possible topological defect configurations that may…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
In this work we describe a fast and stable algorithm for the computation of the orthogonal moments of an image. Indeed, orthogonal moments are characterized by a high discriminative power, but some of their possible formulations are…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
A direct summation method for the Madelung constant calculation is presented where a crystal lattice is constructed from linear arrays of charges or axial multipoles. An array is designed to have vanishing low order electric moments such…
We describe efficient differentiation methods for computing Jacobians and gradients of a large class of matrix functions including the matrix logarithm $\log(A)$ and $p$-th roots $A^{\frac{1}{p}}$. We exploit contour integrals and conformal…
A lattice Boltzmann scheme is presented which recovers the dynamics of nematic and chiral liquid crystals; the method essentially gives solutions to the Qian-Sheng equations for the evolution of the velocity and tensor order-parameter…
We demonstrate that lattice QCD calculations can be made $10^3$--$10^6$ times faster by using very coarse lattices. To obtain accurate results, we replace the standard lattice actions by perturbatively-improved actions with tadpole-improved…
We introduce an accurate, self-contained and automatic atom based numerical algorithm to characterize grain distributions in two dimensional Phase Field Crystal simulations. Four input parameters must be set by the user and their effect is…
Condensates of active particles such as cells form almost-crystalline lattices which play a central role in many biological systems. Typically, their properties have been determined merely by analogy to the rather trivial one-dimensional…
We present a simple but efficient method of calculating Stieltjes constants at a very high level of precision, up to about 80000 significant digits. This method is based on the hypergeometric-like expansion for the Riemann zeta function…