Mathematical and Computational Sciences Division

Summary of Activities for Fiscal Year 2003


Solution of the Schroedinger equation.


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

January 2004


Abstract

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.


Table of Contents

Part I: Overview 1
Introduction 11
Overview of Technical Areas 12
Applied Mathematics 12
High Performance Computing and Visualization 12
Mathematical Software 13
Digital Library of Mathematical Functions 14
Quantum Information 14
Highlights 15
Technical Accomplishments 15
Staff News 16
Awards 18
Technology Transfer 19
Professional Activities 20
Part II: Project Summaries 21
Applied Mathematics 23
Time-Domain Algorithms for Computational Electromagnetics 23
Solidification Modeling 25
Materials Data and Metrology for Machining Simulation 27
Mathematical Problems in Construction Metrology 28
Micromagnetic Modeling 30
A Direct Procedure for Classifying Image Smoothness 31
Singular Integral Image Deblurring Methods That Recover Texture 35
Modeling and Computational Techniques for Bioinformatics Based Data Mining 38
Linear Stability of Spiral Poiseuille Flow with a Radial Temperature Gradient 39
Monte Carlo Methods for Combinatorial Counting Problems 40
Measures of Approximation in Delay Differential Equations 40
Separating Signal from Noise in Measured Time Series 41
Systems Identification and Parameter Estimation 44
Numerical Algorithms for Advanced Mass Spectrometry 47
Mathematical Software 49
Parallel Adaptive Refinement and Multigrid Finite Element Methods 49
SciMark, a Web-based Benchmark for Numerical Computing in Java 51
Sparse BLAS Standardization 51
TNT: Object Oriented Numerical Programming 52
OOF: Finite Element Analysis of Material Microstructures 53
Computational Geometry Using Exact Arithmetic 54
Information Services for Computational Science 54
High Performance Computing and Visualization 56
Virtual Cement and Concrete Testing Laboratory 56
Visualization of Smart Gels 60
Computational Models of Microelectronic and Optoelectronic Devices 61
Multi-Modal Imaging and Visualization 62
Computation and Visualization of Nanostructures and Nano-optics 64
Visualization of Nanostructures for Material Reliability 66
Visualization of Macromolecules 67
Interoperable MPI 67
Screen Saver Science 68
Computation of Atomic Properties with the Hy-CI Method 70
Tools for Scientific Visualization 71
Special Projects 75
Digital Library of Mathematical Functions 75
Quantum Information 78
Part III: Activity Data 83
Publications 85
Appeared 85
Accepted 87
Submitted 88
In Process 89
Visualizations Published 90
Presentations 90
Invited Talks 90
Conference Presentations 92
Software Released 93
Conferences, Minisymposia, Lecture Series, Short-courses93
MCSD Seminar Series 93
DLMF Seminar Series 94
Local Events Organized 94
External Event Organization 94
Other Professional Activities 95
Internal 95
External 95
External Contacts 96
Part IV: Appendices 99
Staff 101
Acronyms 104



This page was created on 10 February 2004. Direct questions or comments to boisvert@nist.gov.