The concept of hyperuniformity has been a useful tool in the study of density fluctuations at large length scales in systems ranging across the natural and mathematical sciences. One can rank a large class of hyperuni...
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The concept of hyperuniformity has been a useful tool in the study of density fluctuations at large length scales in systems ranging across the natural and mathematical sciences. One can rank a large class of hyperuniform systems by their ability to suppress long-range density fluctuations through the use of a hyperuniformity order metric Λ¯. We apply this order metric to the Barlow packings, which are the infinitely degenerate densest packings of identical rigid spheres that are distinguished by their stacking geometries and include the commonly known fcc lattice and hcp crystal. The “stealthy stacking” theorem implies that these packings are all stealthy hyperuniform, a strong type of hyperuniformity, which involves the suppression of scattering up to a wave vector K. We describe the geometry of three classes of Barlow packings, two disordered classes and small-period packings. In addition, we compute a lower bound on K for all Barlow packings. We compute Λ¯ for the aforementioned three classes of Barlow packings and find that, to a very good approximation, it is linear in the fraction of fcc-like clusters, taking values between those of least-ordered hcp and most-ordered fcc. This implies that the value of Λ¯ of all Barlow packings is primarily controlled by the local cluster geometry. These results highlight the special nature of anisotropic stacking disorder, which provides impetus for future research on the development of anisotropic order metrics and hyperuniformity properties.
We present a formalism for coupling a density-functional-theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in...
We present a formalism for coupling a density-functional-theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the system requiring quantum-mechanical treatment is spatially confined to a small region. Such situations often arise in physical systems where chemical interactions in a small region can affect the macroscopic mechanical properties of a metal. We describe how this coupled treatment can be accomplished efficiently, and we present a coupled simulation for a bulk aluminum system.
A three‐dimensional computational simulator of nonplanar substrates coated with positive photoresists is presented. The model includes four major steps: projection printing, exposure, post‐exposure baking (PEB), and...
A three‐dimensional computational simulator of nonplanar substrates coated with positive photoresists is presented. The model includes four major steps: projection printing, exposure, post‐exposure baking (PEB), and dissolution. Projection printing is based on Hopkins’ classical work. The exposure model employs the full nonlinear wave equation coupled with the photoactive compound (PAC) bleaching rate equation. These equations are solved using a spectral element iterative scheme. The PEB is treated as a material diffusion equation employing ideas introduced by Mack and the dissolution algorithm is our LEAD (least action dissolution) algorithm modified for nonplanar substrates. Several realistic examples are presented displaying final profiles at various dissolution times.
3D structure recovery from a collection of 2D images requires the estimation of the camera locations and orientations, i.e. the camera motion. For large, irregular collections of images, existing methods for the locat...
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3D structure recovery from a collection of 2D images requires the estimation of the camera locations and orientations, i.e. the camera motion. For large, irregular collections of images, existing methods for the location estimation part, which can be formulated as the inverse problem of estimating n locations t 1 , t 2 , ..., tn in ℝ 3 from noisy measurements of a subset of the pairwise directions t i -t j /∥t i -t j ∥, are sensitive to outliers in direction measurements. In this paper, we firstly provide a complete characterization of well-posed instances of the location estimation problem, by presenting its relation to the existing theory of parallel rigidity. For robust estimation of camera locations, we introduce a two-step approach, comprised of a pairwise direction estimation method robust to outliers in point correspondences between image pairs, and a convex program to maintain robustness to outlier directions. In the presence of partially corrupted measurements, we empirically demonstrate that our convex formulation can even recover the locations exactly. Lastly, we demonstrate the utility of our formulations through experiments on Internet photo collections.
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to...
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Reinforcement learning (RL) algorithms based on high-dimensional function approximation have achieved tremendous empirical success in large-scale problems with an enormous number of states. However, most analysis of s...
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作者：
Michael A. KlattSalvatore TorquatoDepartment of Chemistry
Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA
We characterize the structure of maximally random jammed (MRJ) sphere packings by computing the Minkowski functionals (volume, surface area, and integrated mean curvature) of their associated Voronoi cells. The probab...
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We characterize the structure of maximally random jammed (MRJ) sphere packings by computing the Minkowski functionals (volume, surface area, and integrated mean curvature) of their associated Voronoi cells. The probability distribution functions of these functionals of Voronoi cells in MRJ sphere packings are qualitatively similar to those of an equilibrium hard-sphere liquid and partly even to the uncorrelated Poisson point process, implying that such local statistics are relatively structurally insensitive. This is not surprising because the Minkowski functionals of a single Voronoi cell incorporate only local information and are insensitive to global structural information. To improve upon this, we introduce descriptors that incorporate nonlocal information via the correlation functions of the Minkowski functionals of two cells at a given distance as well as certain cell-cell probability density functions. We evaluate these higher-order functions for our MRJ packings as well as equilibrium hard spheres and the Poisson point process. It is shown that these Minkowski correlation and density functions contain visibly more information than the corresponding standard pair-correlation functions. We find strong anticorrelations in the Voronoi volumes for the hyperuniform MRJ packings, consistent with previous findings for other pair correlations [A. Donev et al., Phys. Rev. Lett. 95, 090604 (2005)], indicating that large-scale volume fluctuations are suppressed by accompanying large Voronoi cells with small cells, and vice versa. In contrast to the aforementioned local Voronoi statistics, the correlation functions of the Voronoi cells qualitatively distinguish the structure of MRJ sphere packings (prototypical glasses) from that of not only the Poisson point process but also the correlated equilibrium hard-sphere liquids. Moreover, while we did not find any perfect icosahedra (the locally densest possible structure in which a central sphere contacts 12 neighbors) in th
The stochastic block model (SBM) is a random graph model with different group of vertices connecting differently. It is widely employed as a canonical model to study clustering and community detection, and provides a ...
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