Mathematical and Computational Sciences Division

Summary of Activities for Fiscal Year 2008

Visualization of the spectrum of energy levels of a cold atom in a laser configuration designed to make the atom mimic an electron confined in two dimensions, in a generalization of a magnetic field called a non-Abelian gauge field.

Mathematical and Computational Sciences Division
Information Technology Laboratory
National Institute of Standards and Technology
U. S. Department of Commerce

January 2009

Abstract

This report summarizes the technical work of the Mathematical and Computational Sciences Division (MCSD) of NIST’s Information Technology Laboratory. Part I (Overview) provides a high-level overview of the Division’s activities, including highlights of technical accomplishments during the previous year. Part II (Features) provides further details on ten projects of particular note this year. This is followed in Part III (Project Summaries) by brief synopses of all technical projects active during the past year. Part IV (Activity Data) provides listings of publications, technical talks, and other professional activities in which Division staff members have participated. The reporting period covered by this document is October 2007 through December 2008.

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Table of Contents

Part I : Overview7
Introduction 9
Highlights  12
     Technical Accomplishments  12
     Technology Transfer and Professional Acctivities  15
     Staff News  16
     Recognition  17
Part II - Features 21
Ion Trap Quantum Computing Benchmarks 23
Partitioning for Dynamic Load Balancing with Adaptive Grids 25
Methods for Characterizing Complex Networks 27
TCP Metastability and Cascading Failures in the Internet 29
Regularization by Residual Periodigrams 31
Calibrating Image Roughness Using Lipschitz Exponents 34
Modeling Grain Boundary Premelting in Binary Alloys 37
Computational Modeling and Visualization of Cement Paste Hydration and Microstructure Development 39
Quantifying and Characterizing Errors in 3D Rendering 41
Standardization of Lung Tumor Growth Measurements 43
Part III - Project Summaries47
Information Technology Laboratory Programs  49
    Enabling Scientific Discovery  49
         Calibrating Image Roughness Using Lipschitz Exponents  49
         Modeling Grain Boundary Premelting in Binary Alloys  49
         Computational Modeling and Visualization of Cement Paste Hydration and Microstructure Development  49
         Adaptive Finite Element Modeling of Two Confined Interacting Atoms  49
         Nano-structures, Nano-optics, and How to Squeeze the Light out of Quantum Dots  50
         Modeling Fluid Flow in Materials Processing  52
         Analysis of Diffusion and Stress in Binary Alloys  52
         Modeling of Self-Similar Grain Size Distributions  53
         Computational Modeling and Visualization of the Flow of Concrete  53
         Materials Data and Metrology for Applications to Machining Processes, Frangible Ammunition, and Body Armor  55
         OOF: Finite Element Analysis of Material Microstructures  56
         Micromagnetic Modeling: Software and Applications  57
         Sparse Representations in High Dimensional Geometry  58
    Information Discovery, Use and Sharing  59
         Standardization of Lung Cancer Growth Measurements  59
         Estimating Volumes of Simulated Lung Cancer Nodules  59
         Characterizing and Improving Segmentation Methods for Images of Biological Cells  60
         Cultivating (Legacy) Mathematical Data  61
    Complex Systems  62
         Methods for Characterizing Complex Networks  62
         TCP Metastability and Cascading Failures in the Internet  62
         Analysis of a Distributed Protocol for Network Control  62
         Grid Simulation using Piecewise Homogeneous Markov Chains  63
         Standard Reference Data for Complex Network Research  64
         Visualization of Network Dynamics  65
    Virtual Measurement Systems  67
         Quantifying and Characterizing Errors in 3D Rendering  67
         Uncertainties in Virtual Measurements from Quantum Chemistry Models  67
         Standard Problems for Micromagnetic Modeling  67
         High Precision Hy-CI Variational Calculations on Small Atomic Systems  68
         A Metrological Approach to Uncertainty Estimation of Finite Element Simulations  99
    Pervasive Information Technology  71
         Visualization of Radio Frequency Propagation for Implant Communication Systems  71
         Mobile Sensor Networks  72
    Trustworthy Information Systems  73
         Automated Combinatorial Testing for Software Systems  73
Division Programs  75
    Digital Library of Mathematical Functions  75
         Digital Library of Mathematical Functions  75
         Visualization of Complex Function Data  77
    Quantum Information  79
         Ion Trap Quantum Computing Benchmarks  79
         Quantum Computing Theory  79
         Optical Quantum Metrology and Quantum Computing  80
         Fault-tolerant Quantum Computation  81
    Mathematics of Metrology  82
         Regularization by Residual Periodigrams  82
         Comparing MSU T2 Time Series with Ground-based Measurements  82
         Statistics of Electromagnetic Fields  83
         Boundary Slip Effects on Instability in Pipe Flow  85
         Simulation of Bioregulatory Networks Involved in Cell Cycle Control  85
    High Performance Computing and Visualization  87
         Partitioning for Dynamic Load Balancing with Adaptive Grids  87
         Visualization of the Energy Spectrum of Ultracold Atoms in a Synthetic Magnetic Field  87
         Virtual Cement and Concrete Testing Laboratory  88
         Three-D Desktop  89
         Parallelization, Visualization, and Analysis of Hurricane Storm Surge  90
         Visualizing Fire and the Deformation of Structures Due to Fire  92
    Fundamental Math Software Development and Testing  94
         SciMark, a Web-based Benchmark for Numerical Computing in Java  94
         Sparse BLAS Standardization  94
         TNT: Object Oriented Numerical Programming  95
Part IV - Activity Data 87
Publications 99
Presentations 103
Patents 104
Software Released 105
Conferences, Minisymposia, Lecture Series, Short-courses 105
Other Professional Activities 106
External Contacts 107
Part V - Appendices 109
Staff 111
Glossary of Acronyms 114

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Disclaimer. Identification of commercial products in this report does not imply recommendation or endorsement by NIST.

This page was created on 5 February 2009. Direct questions or comments to boisvert@nist.gov.