Mathematical and Computational Sciences Division
Information Technology Laboratory
National Institute of Standards and Technology
Technology Administration
U. S. Department of Commerce
January 2005
This report summarizes the technical work of the Mathematical and Computational Sciences Division of NIST’s Information Technology Laboratory for the period of October 2003 through December 2004. Part I provides a high-level overview of the Division’s activities, including highlights of technical accomplishments during the previous year. Part II provides additional details covering many of the research activities of the Division. Part III provides listings of publications, technical talks, and other professional activities in which Division staff members have participated
Download complete report (7.3 Mbytes), or individual sections below.
| Front Matter | 1 |
| Part I : Overview | 9 |
| Introduction | 11 |
| Technical Approach | 12 |
| Information Science Research | 12 |
| Information Technology Research | 12 |
| Technology Transition | 13 |
| Technology Insertion | 14 |
| Highlights | 15 |
| Technical Accomplishments | 15 |
| Staff News | 15 |
| Awards | 20 |
| Technology Transfer | 21 |
| Professional Activities | 22 |
| Part II - Project Summaries | 23 |
| Applied Mathematics | 25 |
| Time-Domain Algorithms for Computational Electromagnetics | 25 |
| Resonant Optical Scattering by Nanoscale Periodic Structures | 26 |
| Phase-Field Modeling of Solidification under Stress | 28 |
| Lateral Deformation of Diffusion Couples | 29 |
| The Effect of Contact Lines on the Rayleigh Instability of a Crystalline Interface | 30 |
| Configurational Forces at a Liquid-Liquid Interface | 30 |
| Phase-Field Model of Line Energies at a Corner or Tri-Junction | 31 |
| Linear Stability of Cylindrical Couette Flow in the Convection Regime | 31 |
| Linear Stability of Spiral Poiseuille Flow with a Radial Temperature Gradient | 32 |
| Axial Flow Effects on the Linear Stability of Circular Couette Flow with Viscous Heating | 32 |
| Linear Stability of Modified Couette Flow | 33 |
| Materials Data and Metrology for Applications to Machining Processes, Frangible Ammunition, and Body Armor | 33 |
| Micromagnetic Modeling | 34 |
| Optimization Problems in Smart Machining Systems | 35 |
| Hierarchical Control of Systems Governed by Differential Equations | 37 |
| Analysis of Extrema Arising in Laser Sampling Techniques | 37 |
| Automated Numerical Algorithms for Advanced Mass Spectrometry and Standard Reference Materials | 39 |
| Mathematical Problems in Construction Metrology | 42 |
| Modeling and Computational Techniques for Bioinformatics Based Data Mining | 45 |
| Virtual Measurements from Computational Quantum Chemistry Models | 46 |
| Lipschitz Space Characterization of Images | 47 |
| Improving Image Resolution in Nanotechnology | 47 |
| Color Blind Deconvolution | 49 |
| Monte Carlo Methods for Combinatorial Counting Problems | 51 |
| Surface Reconstruction with the Power Crust | 51 |
| Modeling the Behavior of Cryocoolers | 52 |
| Elastic Wave Model | 52 |
| Measures of Approximation in Delay Differential Equations | 52 |
| Modeling a Radioactive Decay Chain | 53 |
| Systems Identification and Parameter Estimation | 55 |
| Mathematical Software | 58 |
| Parallel Adaptive Refinement and Multigrid Finite Element Methods | 58 |
| Scimark, a Web-based Benchmark for Numerical COmputing in Java | 59 |
| Sparse BLAS Standardization | 60 |
| TNT: Object Oriented Numerical Programming | 61 |
| OOF: Finite Element Analysis of Material Microstructures | 61 |
| A Reference-Benchmark-Based Approach to Verification and Validation of Computer Models of High Consequence Engineering Systems | 63 |
| Fortran-90 Version of ODRPACK Used in Package StatistiCAL | 63 |
| High Performance Computing and Visualization | 64 |
| Research and Development in Visual Analysis | 64 |
| Virtual Cement and Concrete Testing Laboratory (VCCTL) | 68 |
| Visualization of Smart Gels | 71 |
| 3D Chemical Imaging at the Nanoscale | 73 |
| Multi-Modal Imaging and Visualization for Integrating Functional and Structural Information | 74 |
| Physics Models for Transport in Compound Semiconductors | 77 |
| Computation and Visualization of Nano-structures and Nano-optics | 78 |
| Computation of Atomic Properties with the Hy-CI Method | 80 |
| Sceen Saver Science (SSS) | 82 |
| Interoperable MPI (IMPI) | 83 |
| Special Projects | 84 |
| Digital Library of mathematical Functions | 84 |
| Quantum Information Theory Program | 86 |
| A Finite-Element-Analysis Code Translation Methodology for Applications in NIST World Trade Center Investigation | 92 |
| Part III - Activity Data | 93 |
| Publications | 95 |
| Presentations | 102 |
| Software Released | 106 |
| Conferences, Minisymposia, Lecture Series, Short-courses | 106 |
| Other Professional Activities | 108 |
| External Contacts | 110 |
| Part IV - Appendices | 113 |
| Staff | 115 |
| Acronyms | 118 |