Mathematical and Computational Sciences Division
Information Technology Laboratory
National Institute of Standards and Technology
Technology Administration
U. S. Department of Commerce
January 2003
This report summarizes the technical work of the Mathematical and Computational Sciences Division of NIST’s Information Technology Laboratory. 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.
| Cover | 1 |
| Part I : Overview | 9 |
| Introduction | 11 |
| Overview of Technical Areas | 12 |
| Applied Mathematics | 12 |
| Mathematical Software | 13 |
| High Performance Computing and Visualization | 13 |
| Digital Library of Mathematical Functions | 14 |
| Quantum Information | 14 |
| Technical Highlights | 15 |
| Solidification Modeling | 15 |
| Micromagnetic Modeling | 17 |
| Computation of Atomic Properties | 17 |
| Sparse BLAS Standardization | 18 |
| Special Functions in the Digital Age | 18 |
| Quantum Information Theory and Practice | 19 |
| Immersive Visualization Environment | 22 |
| Awards | 22 |
| Technology Transfer | 24 |
| Professional Activities | 25 |
| Administrative Highlights | 25 |
| Staff News | 25 |
| Looking Back: Historical Landmarks | 27 |
| 50th Anniversary of Seminal NBS Publication Celebrated | 27 |
| Three Former NIST Mathematicians Honored | 29 |
| Part II - Projects | 31 |
| Applied Mathematics: Collaborative Research | 33 |
| Solidification Modeling | 33 |
| Polytope Visualization for High Tc Ceramics | 34 |
| Micromagnetic Modeling | 35 |
| Optimal Control of Bose-Einstein Condensates in Harmonic Traps | 36 |
| Quantum Information | 37 |
| The APEX Image Sharpening Method in Scanning Electron Microscopy | 38 |
| Numerical Algorithms for Advanced Mass Spectrometry | 39 |
| Modeling Time-Domain Signals from Pulsed Excitation of Multiple Resonant Modes | 41 |
| Unfolding Measured Frequency Spectra of Permittivity in Polymers | 44 |
| Machining Process Metrology, Modeling and Simulation | 47 |
| Mathematical Problems in Construction Metrology | 49 |
| Applied Mathematics: Methods | 51 |
| Nonlinear Partial Differential Equations in Image Processing and Computer Vision | 51 |
| Time-Domain Algorithms for Computational Electromagnetics | 54 |
| Hierarchical Control of Some Advection Diffusion Equations | 55 |
| Mathematical Methods for Austine-Martensite | 56 |
| Modeling and Computational Techniques for Bioinformatics Based Data Mining | 57 |
| A Novel Algorithm for Solving Binary Regression Problems | 58 |
| Optimal Signal Sets for Non-Gaussian Detectors | 59 |
| Monte Carlo Methods for Discrete Problems | 60 |
| Surface Reconstruction by Tetrahedralization | 60 |
| Parameter Selections for Constrained Estimates for Ill-Posed Problems | 61 |
| Exact Parallel Methods for Linear Systems | 63 |
| Mathematical Software | 65 |
| Digital Library of Mathematical Functions | 65 |
| Information Services for Computational Science | 68 |
| Java Numerics | 70 |
| TNT: Object Oriented Numerical Programming | 71 |
| Matwrap: A Fortran 95 Wrapper for Matrix Operations | 71 |
| Sparse BLAS Standardization | 72 |
| Parallel Adaptive Refinement and Multigrid Finite Element Methods | 73 |
| OOF: Finite Element Analysis of Material Microstructures | 74 |
| High Performance Computing and Visualization | 76 |
| SSS: Screen Saver Science | 76 |
| Parallel Genetic Programming | 77 |
| Parallelization of Feff X-ray Absorption Code | 77 |
| Computation of Atomic Properties with the Hy-CI Method | 78 |
| Cement and Concrete Projects | 80 |
| Parallelization of a Model of the Elastic Properties of Cement | 80 |
| The Visible Cement Dataset | 81 |
| Parallelization, Visualization of Fluid Flow in Complex Geometries | 83 |
| Computational Modeling of the Flow of Concrete | 85 |
| Multi-Modal Visualization | 86 |
| Computation and Visualization of Nano-structures and Nano-optics | 87 |
| Modeling and Visualization of Dendritic Growth in Metallic Alloys | 89 |
| Tools for Scientific Visualization | 89 |
| Part III - Activity Data | 93 |
| Publications | 95 |
| Appeared | 95 |
| Accepted | 98 |
| Submitted | 99 |
| In Process | 100 |
| Visualizations Published | 100 |
| Presentations | 101 |
| Invited Talks | 101 |
| Conference Presentations | 102 |
| Presentations Given at NIST | 103 |
| Conferences, Minisymposia, Lecture Series, Short-courses | 104 |
| MCSD Seminar Series | 104 |
| DLMF Seminar Series | 105 |
| Local Events Organized | 105 |
| External Event Organization | 106 |
| Software Released | 106 |
| External Contacts | 107 |
| Other Professional Activities | 109 |
| Internal | 109 |
| External | 109 |
| Appendices | 111 |
| Staff | 113 |
| Acronyms | 116 |