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作者： Fickus, Matthew Mixon, Dustin G. Department of Mathematics Air Force Institute of Technology Wright-Patterson AFB OH 45433 United States Program in Applied and Computational Mathematics Princeton University Princeton NJ United States

Given a parametrized family of finite frames, we consider the optimization problem of finding the member of this family whose coefficient space most closely contains a given data vector. This nonlinear least squares problem arises naturally in the context of a certain type of radar system. We derive analytic expressions for the first and second partial derivatives of the objective function in question, permitting this optimization problem to be efficiently solved using Newton's method. We also consider how sensitive the location of this minimizer is to noise in the data vector. We further provide conditions under which one should expect the minimizer of this objective function to be unique. We conclude by discussing a related variational-calculus- based approach for solving this frame optimization problem over an interval of time. © 2012 Copyright.

关键词： Newton-Raphson method

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Approximating algebraic space curves by circular arcs 1

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7th International Conference on Curves and Surfaces, Curves and Surfaces 2010

作者： Béla, Szilvia Jüttler, Bert Doctoral Program in Computational Mathematics Johannes Kepler University 4040 Linz Austria Institute of Applied Geometry Johannes Kepler University Altenberger Str. 69 4040 Linz Austria

ISBN: (数字)9783642274138

ISBN: (纸本)9783642274121

We introduce a new method to approximate algebraic space curves. The algorithm combines a subdivision technique with local approximation of piecewise regular algebraic curve segments. The local technique computes pairs of polynomials with modified Taylor expansions and generates approximating circular arcs. We analyze the connection between the generated approximating arcs and the osculating circles of the algebraic curve. © 2012 Springer-Verlag.

关键词： Approximation algorithms

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Landauʼs necessary density conditions for the Hankel transform

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Journal of Functional Analysis 2012年第4期262卷 1845-1866页

作者： Luís Daniel Abreu Afonso S. Bandeira Department of Mathematics of University of Coimbra 3001-454 Coimbra Portugal Program in Applied and Computational Mathematics Princeton University NJ 08544 USA

We will prove an analogue of Landauʼs necessary conditions [H.J. Landau, Necessary density conditions for sampling and interpolation of certain entire functions, Acta Math. 117 (1967) 37–52] for spaces of functions whose Hankel transform is supported in a measurable subset S of the positive semi-axis. As a special case, necessary density conditions for the existence of Fourier–Bessel frames are obtained.

关键词： Sampling and interpolation Beurling–Landau density Hankel transform Bessel functions Fourier–Bessel frames

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Using a level set to model multiple myeloma induced bone loss

Using a level set to model multiple myeloma induced bone los...

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6th European Congress on computational Methods in applied Sciences and Engineering, ECCOMAS 2012

作者： Ayati, Bruce P. Graham, Jason M. Holstein, Sarah A. Department of Mathematics and Program in Applied Mathematical and Computational Sciences University of Iowa Iowa City IA 52242-1419 United States Department of Internal Medicine University of Iowa Iowa City IA 52242-1081 United States

ISBN: (纸本)9783950353709

Multiple myeloma is a hematological malignancy characterized by proliferation of malignant plasma cells and derangement of bone homeostasis. Myeloma bone disease results in significant morbidity as a result of bone pain, hypercalcemia, diffuse osteopenia, and pathologic fractures. We present a spatially explicit mathematical model of multiple myeloma and bone remodeling, synthesizing the existing model of local "microenvironment" interactions in Ayati et al. 2010 [1] with a level set approach for representing the sharp interface been bone and marrow introduced in [6]. computational results show the feasibility of using a level set to capture the spatial structure in the context of a geometrically straightforward interface, but one that nonetheless captures the essence of the rich geometries seen in bone marrow biopsy slides. In particular, we are able to model the formation of an osteolytic lesion in the case of multiple myeloma dysregulated bone remodeling, but not, using the same remodeling parameter set, in the case of normal bone remodeling.

关键词： Bone

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Computation of sparse low degree interpolating polynomials and their application to derivative-free optimization

Computation of sparse low degree interpolating polynomials a...

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作者： Bandeira, A.S. Scheinberg, K. Vicente, L.N. Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 United States Department of Industrial and Systems Engineering Lehigh University Harold S. Mohler Laboratory 200 West Packer Avenue Bethlehem PA 18015-1582 United States CMUC Department of Mathematics University of Coimbra 3001-501 Coimbra Portugal

Interpolation-based trust-region methods are an important class of algorithms forDerivative-Free Optimizationwhich rely on locally approximating an objective function by quadratic polynomial interpolation models, frequently built from less points than there are basis components. Often, in practical applications, the contribution of the problem variables to the objective function is such that many pairwise correlations between variables are negligible, implying, in the smooth case, a sparse structure in the Hessian matrix. To be able to exploit Hessian sparsity, existing optimization approaches require the knowledge of the sparsity structure. The goal of this paper is to develop and analyze a method where the sparse models are constructed automatically. The sparse recovery theory developed recently in the field of compressed sensing characterizes conditions under which a sparse vector can be accurately recovered from few random measurements. Such a recovery is achieved by minimizing the l1-norm of a vector subject to the measurements constraints. We suggest an approach for building sparse quadratic polynomial interpolationmodels byminimizing the l1-norm of the entries of themodel Hessian subject to the interpolation conditions. We show that this procedure recovers accurate models when the function Hessian is sparse, using relatively few randomly selected sample points. Motivated by this result, we developed a practical interpolation-based trust-region method using deterministic sample sets and minimum l1-norm quadratic models. Our computational results show that the new approach exhibits a promising numerical performance both in the general case and in the sparse one. © Springer and Mathematical Optimization Society 2012.

关键词： Interpolation

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Organizing principles for dense packings of nonspherical hard particles: Not all shapes are created equal

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Physical Review E 2012年第1期86卷 011102-011102页

作者： Salvatore Torquato Yang Jiao []Department of Chemistry Department of Physics Princeton Center for Theoretical Science Program of Applied and Computational Mathematics Princeton Institute of the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

We have recently devised organizing principles to obtain maximally dense packings of the Platonic and Archimedean solids and certain smoothly shaped convex nonspherical particles [Torquato and Jiao, Phys. Rev. E 81, 041310 (2010)]. Here we generalize them in order to guide one to ascertain the densest packings of other convex nonspherical particles as well as concave shapes. Our generalized organizing principles are explicitly stated as four distinct propositions. All of our organizing principles are applied to and tested against the most comprehensive set of both convex and concave particle shapes examined to date, including Catalan solids, prisms, antiprisms, cylinders, dimers of spheres, and various concave polyhedra. We demonstrate that all of the densest known packings associated with this wide spectrum of nonspherical particles are consistent with our propositions. Among other applications, our general organizing principles enable us to construct analytically the densest known packings of certain convex nonspherical particles, including spherocylinders, “lens-shaped” particles, square pyramids, and rhombic pyramids. Moreover, we show how to apply these principles to infer the high-density equilibrium crystalline phases of hard convex and concave particles. We also discuss the unique packing attributes of maximally random jammed packings of nonspherical particles.

关键词： PARTICLES (Nuclear physics) PACKINGS (Chromatography) CONCAVE functions CATALANS POLYHEDRA

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Densest binary sphere packings

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Physical Review E 2012年第2期85卷 021130-021130页

作者： Adam B. Hopkins Frank H. Stillinger Salvatore Torquato Department of Chemistry Department of Physics Princeton Center for Theoretical Science Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

The densest binary sphere packings in the α-x plane of small to large sphere radius ratio α and small sphere relative concentration x have historically been very difficult to determine. Previous research had led to the prediction that these packings were composed of a few known “alloy” phases including, for example, the AlB2 (hexagonal ω), HgBr2, and AuTe2 structures, and to XYn structures composed of close-packed large spheres with small spheres (in a number ratio of n to 1) in the interstices, e.g., the NaCl packing for n=1. However, utilizing an implementation of the Torquato-Jiao sphere-packing algorithm [Torquato and Jiao, Phys. Rev. E 82, 061302 (2010)], we have discovered that many more structures appear in the densest packings. For example, while all previously known densest structures were composed of spheres in small to large number ratios of one to one, two to one, and very recently three to one, we have identified densest structures with number ratios of seven to three and five to two. In a recent work [Hopkins et al., Phys. Rev. Lett. 107, 125501 (2011)], we summarized these findings. In this work, we present the structures of the densest-known packings and provide details about their characteristics. Our findings demonstrate that a broad array of different densest mechanically stable structures consisting of only two types of components can form without any consideration of attractive or anisotropic interactions. In addition, the structures that we have identified may correspond to currently unidentified stable phases of certain binary atomic and molecular systems, particularly at high temperatures and pressures.

关键词： SPHERE packings RADIUS (Geometry) PHASE transformations (Physics) ALGORITHMS TEMPERATURE effect ANISOTROPY PRESSURE

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Maximally dense packings of two-dimensional convex and concave noncircular particles

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Physical Review E 2012年第3期86卷 031302-031302页

作者： Steven Atkinson Yang Jiao Salvatore Torquato Department of Chemistry Department of Physics Princeton Center for Theoretical Science Program of Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

Dense packings of hard particles have important applications in many fields, including condensed matter physics, discrete geometry, and cell biology. In this paper, we employ a stochastic search implementation of the Torquato-Jiao adaptive-shrinking-cell (ASC) optimization scheme [Nature (London) 460, 876 (2009)] to find maximally dense particle packings in d-dimensional Euclidean space Rd. While the original implementation was designed to study spheres and convex polyhedra in d≥3, our implementation focuses on d=2 and extends the algorithm to include both concave polygons and certain complex convex or concave nonpolygonal particle shapes. We verify the robustness of this packing protocol by successfully reproducing the known putative optimal packings of congruent copies of regular pentagons and octagons, then employ it to suggest dense packing arrangements of congruent copies of certain families of concave crosses, convex and concave curved triangles (incorporating shapes resembling the Mercedes-Benz logo), and “moonlike” shapes. Analytical constructions are determined subsequently to obtain the densest known packings of these particle shapes. For the examples considered, we find that the densest packings of both convex and concave particles with central symmetry are achieved by their corresponding optimal Bravais lattice packings; for particles lacking central symmetry, the densest packings obtained are nonlattice periodic packings, which are consistent with recently-proposed general organizing principles for hard particles. Moreover, we find that the densest known packings of certain curved triangles are periodic with a four-particle basis, and we find that the densest known periodic packings of certain moonlike shapes possess no inherent symmetries. Our work adds to the growing evidence that particle shape can be used as a tuning parameter to achieve a diversity of packing structures.

关键词： MAXIMAL functions DIMENSIONAL analysis CONVEX geometry CONCAVE functions PARTICLES (Nuclear physics) DISCRETE geometry POLYGONS

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Toward an orbital-free density functional theory of transition metals based on an electron density decomposition

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Physical Review B 2012年第4期85卷 045126-045126页

作者： Chen Huang Emily A. Carter Departments of Mechanical and Aerospace Engineering Program in Applied and Computational Mathematics and Andlinger Center for Energy and the Environment Princeton University Princeton New Jersey 08544-5263 USA.

To properly apply approximate kinetic energy density functionals (KEDFs) used in orbital-free density functional theory (OF-DFT) to the highly inhomogeneous electron density in transition metals, we introduce a decomposition scheme in which the electron density is partitioned into delocalized and localized parts, which makes it possible to apply a different physically justifiable KEDF to each density. Using this decomposition scheme, we demonstrate that OF-DFT is able to quantitatively reproduce Kohn-Sham- (KS-)DFT predictions of the basic bulk properties of many phases of Ag, as well as surface energies, vacancy formation energies, and elastic moduli of face-centered-cubic Ag. However, OF-DFT Ag-Al alloy properties differ substantially from those predicted by KS-DFT using nonlocal pseudopotentials. These errors are due to remaining inaccuracies in the Ag and Al local electron-ion pseudopotentials, as well as the oversimplified model KEDF used for treating the interaction KE term between the localized and the delocalized electron densities. Future extensions to improve the treatment of transition metals are briefly outlined.

关键词： DENSITY functionals MOLECULAR orbitals TRANSITION metals ELECTRON distribution DECOMPOSITION (Chemistry) QUANTITATIVE research

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Towards optimization of a human-inspired heuristic for solving explore-exploit problems

Towards optimization of a human-inspired heuristic for solvi...

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IEEE Annual Conference on Decision and Control

作者： Paul Reverdy Robert C. Wilson Philip Holmes Naomi E. Leonard Department of Mechanical and Aerospace Engineering Princeton University Department of Psychology and Neuroscience Institute Princeton University Program in Applied and Computational Mathematics Princeton University

ISBN: (纸本)9781467320658

Motivated by models of human decision making, we consider a heuristic solution for explore-exploit problems. In a numerical example we show that, with appropriate parameter values, the algorithm performs well. However, the parameters of the algorithm trade off exploration against exploitation in a complicated way so that finding the optimal parameter values is not obvious. We show that the optimal parameter values can be analytically computed in some cases and prove that suboptimal parameter tunings can provide robustness to modeling error. The analytic results suggest a feedback control law for dynamically optimizing parameters.

关键词： optimal parameter Heuristics numerical example control law Solve modeling error Exploration

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