Mathematical and Computational Sciences Division

Summary of Activities for Fiscal Year 2006

Mathematician Howard Hung experiences a quantum dot in MCSD’s immersive visualization environment. This photo appeared in the photo gallery of the online interactive edition of June 2006 issue of National Geographic associated with the feature article Nano’s Big Future.
Photograph © Mark Thiessen / National Geographic Image Collection. Used by permission.

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

January 2007

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 nine particular projects with accomplishments of particular note this year. This is followed in Part III (Project Summaries) by brief summaries 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 2005 through December 2006.

Download complete report (4.0 Mbytes), or individual sections below.

Table of Contents

Part I : Overview9
Introduction  11
Highlights  14
     Technical Accomplishments  15
     Technology Transfer and Professional Acctivities  17
     Staff News  18
     Awards  19
     Passings  21
Part II - Features 23
APEX Blind Deconvolution of Color Hubble Space Telescope Imagery and Other Astronomical Data 25
Optical Coherence Tomography for Biomedical Imaging 29
Measurement and Analysis of Tissue Engineering Scaffolds 31
Visualization of Complex Function Data 33
High Precision Calculation of Fundamental Properties of Few-Electron Atomic and Molecular Systems 35
Benchmarks for Quantum Computing with Ion Traps 37
OOF: Object-Oriented Finite Elements 39
Modeling Fluid Flow in Materials Processing 41
An Accurate Model for Measuring Fluorophore Photodegredation Dynamics 43
Numerical Optimization of Complex Instrumentation 45
Part III - Project Summaries41
Mathematical Modeling of Mechanical Systems and Processes  49
     Materials Data and Metrology for Applications to Machining Processes, Frangible Ammunition, and Body Armor  49
     Modeling Time Delay Effects for Machine Tool Chatter Control  50
     Numerical Modeling of Deformation and Diffusion  50
     Modeling of Contact Dynamics of Silicon Cantilevers  51
     Characterization of Microdomain Lattice Defects in Block Copolymer Thin Films  52
     Complex System Failure Analysis  52
Mathematical Modeling of Electromagnetic Systems  54
     Micromagnetic Modeling  54
     Time-Domain Algorithms for Computational Electromagnetics  54
     Modeling of Optical Spectra  55
Mathematical Modeling for Chemical and Biological Applications  56
     Simulation of Bioregulatory Networks Involved in Cell Cycle Control  56
     Virtual Measurements in Quantum Chemistry  57
     Systems Identification and Parameter Estimation for Environmental Applications  57
     Improvement in Modeling Cryocoolers  58
Mathematics of Metrology  59
     Nonlinear Image Analysis and the Mumford-Shah Functional  59
     Sparse Representations in High Dimensional Geometry  61
     Applications in Security  61
     Automated Combinatorial Testing for Software (ACTS)  61
Quantum Information  63
     Quantum Computing Theory  63
     Optical Quantum Metrology and Quantum Computing  63
High Performance Computing  65
     Computation of Nano-structures and Nano-optics  65
     Computational Modeling of the Flow of Concrete  65
     Screen Saver Science  67
     Interoperable MPI  68
High Performance Visualization  69
     Virtual Measurement and Analysis Laboratory  69
     Measurement Science in the Virtual World  69
     Virtual Cement and Concrete Testing Laboratory  70
     Visualization of a Coal Mine  71
     Visualization of Nano-structures and Nano-optics  72
     Feature Detection  72
     3D Chemical Imaging at the Nanoscale  73
Fundamental Mathematical Software Development and Testing  75
     Parallel Adaptive Refinement and Multigrid Finite Element Methods  75
     Sparse BLAS Standardization  76
     SciMark, a Web-based Benchmark for Numerical Computing in Java  76
     TNT: Object Oriented Numerical Programming  77
     A Metrological Approach to the Verification & Validation of Computer Models of High Consequence Engineering Systems  77
Mathematical Knowledge Management  79
     Representation and Exchange of Mathematical Data  79
     Math Search Techniques and Systems  79
     Digital Library of Mathematical Functions  80
     Mathematical Software Reference Databases  82
Part IV - Activity Data 81
Publications 85
Presentations 90
Software Released 93
Conferences, Minisymposia, Lecture Series, Short-courses 93
Other Professional Activities 94
External Contacts 95
Part V - Appendices 99
Staff 101
Glossary of Acronyms 103


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

This page was created on 12 February 2007. Direct questions or comments to boisvert@nist.gov.