LBNL/PUB -54 8 5 Laboratory Directed Research and Development Program FY 2002 March 2003 Disclaimer This document wlls prepared as an account or work sponsored by the United Stales Government. While this document is believed ta contain correct inrormution, neither the United Stntes Government nor any agcncy thereof, nor The Regents orthe University of California, nor any of their employees, makes any wmnty, express or implied. or assumes any legal linbility or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product or process disclased, or represents that its use would not infringc privately awned rights. Reference herein to any specific commcrcial product, process, or service by its tradc name, trademark, manufacturer, or otherwise, does not necessnrily constitute or imply its endoaemcnt, recommendation, or favoring by the United States Government or any ogency thereof, ar The Regcnls of the University of California. The views and opinions of authors expressed herein do not necessarily state or reflect those of ihe United Siates Gwernment or any agency thercol or The Regents of the University of Caliktmia nnd shall not be used lor advertising or product endorsement purposes. Ernest Orlnndo hwrence Berkeley National Laboratory is an equal opportunity employer. Report on Ernest Orlando Lawrence Berkeley National Laboratory Laboratory Directed Research and Development Program FY 2002 Ernest Orlando Lawrence Berkeley National Laboratory Berkeley, California 94720 Off ice of Science USDepartment of Energy Prepared for the US. Department of Energy under Contract No. DE-AC03-76SF00098 Table of Contents Intraduction,,,......................................................................................................................................................................... xi Accelerator and Fusion Research Division ........................................................................................................................... 1 John Corlett An Ultra-fast X-ray Source for Femtosecond Dynamics: Feasibility and Pre- Kern Robinson conceptual Design ............................................................................................. 1 Alexander Zholents Howard Padmore Philip Heimann Robert Schoenlein Richard Gough Large, Patterned Networks of Living Neurons ................................................... J Ian Brown Eleanor Blakely Wim Leemnns Novel Coherent Terahertz and Infared Source Using a Laser Wakefield Accelerator and Applications ............................................................................. 4 Jani Reijonen Compact Coaxial Deuterium-Deuterium (D-D) Neutron Generator and Ka-Ngo Leung Moderator Research .......................................................................................... 5 Gordon Wozniak Rick Firestone Eleanor Blakely Steve Kahl’(UCSF) Jasmina Vujic (UC Berkeley) Phillip Colella Advanced Simulation of Complex Beam Systems ............................................. 7 Eric Esarey Alex Friedman Robert Ryne Jean-Luc Vay Thomas Schenkel Solid State Quantum Computer Development with Single Ion Implantation .....9 Jeffrey Bokor William Turner Synchrotron and Wiggler Radiation Measurement of the Longitudinal Bunch Distribution in Hadron Colliders ...................................................................... 10 Max Zolotorev A Source of Far Infrared Radiation Based on a Material with an OpticaIly Robert Schoenlein Switched Permittivity ....................................................................................... 12 Alexander Zholents Advanced Light Source Division .......................................................................................................................................... 13 M. Zahid Hasan Filling in a “Big Gap”: A Novel Momentum-Resolved Inelastic Emission Soft Jonathan Denlinger X-Ray Spectrometer for the Study of Strongly Correlated Quantum Systems James Underwood ......................................................................................................................... 13 Zhi-xun Shen Zahid Hussain iii Michael Martin Development of a Far-IR Synchrotron Radiation Source at the ALS ...............14 John Byrd Wayne McKinney David Robin Alexander Zholents Robert Schoenlein Howard Padmore High-pressure Research at the Advanced Light Source .................................... 16 Paul Alivisatos Raymond JeanIoz Simon CIark Howard Padmore Spatially Resolved X-ray Absorption and Diffraction Applied to Problems in Garrison Sposito Environmental Science..,, ................................................................................. 17 Aldn Mrinceau (CNRS, U,Grenoble) Shaul Mukarnel Simulations of Femtosecond X-ray Spectra of Photoexcited Molecules ..........19 (U. Rochester) Robert Schoenlein Thornton Glover Andreas Scholl Picosecond (F'-sec) Time-Resolved Photo-Electron Emission Microscopy on Aaron Lindenberg Magnetic Nano-Structures ................................................................................ 20 Howard Padmore Joachim Stdhr Michel Van Hove Bonding in Low-Dimensional Structures: Theory and Computation,. .............21 Andrew Canning Lin-Wang Wang Chemical Sciences Division .................................................................................................................................................. .23 Corwin Booth Disorder and Multiple Length Scales in Non-Fermi Liquid f-electron Intermetallics .................................................................................................... 23 Harvey Gould Development of a Neutral Molecule Synchrotron Storage Ring ...................... 25 Hiroshi Nishimura Stephen Leone Coherent Control and Quantum Information in Polyatornic Molecules............ 26 DanieI Neurnark Phataionization and Photoelectron Spectroscopy of He Droplets .................... 27 Kenneth Raymond and Robert Development of Highly SeIectiva Catalysts in Supramolecular Nznoscale Bergman Reaction Vessels............................................................................................... 27 David Shuh Scientific Investigations and Technique Development of Wet Spectroscopy, High Pressure Photoelectron Spectroscopy, and STXM for Molecular Environmental Science ............................................................................................................. 28 iv Computing Sciences (National Energy Research Scientific Computing Center, Mathematics Department, Computational Research Division and Information Technologies and Services Division) ................................................................................ 31 David H. Bailey The Experimental Mathematician's Toolkit ..................................................... 31 Xi aoye Li Grigory Barenblatt Nonlinear Mathematical Models of Phenomena Related to Petroleum, Mining, and Geological Engineering ............................................................................. 32 E. Wes Bethel Infrastructure for Improving Protein Structure Prediction in Computational Silvia Criveili Biology ............................................................................................................. 34 Oliver Kreylos Nelson Max Bemd Hamann Chris Ding New Machine Learning and Data Mining Methods for Genomics and Information Retrieval ........................................................................................................... 35 Joseph Grcar Numerical Simulation of Fuel Cells ................................................................. 37 Paul Hargrove High Performance System Area Networking far PC Clusters .......................... 37 Niels Jensen Atomic Scale Modeling of Materials Chemistry .............................................. 38 Xiaoye Li Suitability of Alternative Architectures for Scientific Computing in the Leonid Oliker NERSC-5 Time Frame ..................................................................................... 39 Katherine Yelick Ravi Mdlliidi Segmentatian of Mammary Gland Ductal Structure using Geometric Methods ............................................................................................................ 40 Juan Meza ParalIeI Methods for Robust Optimization and Uncertainty Quantification.,.,.41 Gregory Miller Second-order Methods for Solid-Fluid Shock Coupling with Application to Martian Meteorites ........................................................................................... 42 Ekow Otoo Adaptive File Replication and Coordinated Transfer for Data Intensive Grid Applications ................................................................................... 1............... ..43 Ali Pinar Combinatorial Algorithms in Scientific Computing ......................................... 45 William McCurdy Scalable Methods for Studying Collisional Breakup and Rearrangement Thomas Rescigno Processes .......................................................................................................... 46 Earth Sciences Division..,.,.,.................................................................................................................................................. 49 JiIlian Banfield Microbial Controls on Metals in the Environment ........................................... 49 Kristie Boering Atmospheric Chemistry and Climate on Extrasolar Bodies: Experimental Constraints for Predictions of Habitability and Spectroscopic Signatures of Life ..............................................................................................................