THE DOE CSGF ANNUAL Department of Energy DEIXIS Computational Science Graduate Fellowship TABLE OF CONTENTS 2003 - 2004 PAGE 6 Editor DEIXIS (∆ΕΙΞΙΣ) transliterated Shelly Olsan from classical Greek into the Roman alphabet, (pronounced da¯ksis) means Design a display, mode or process of proof; Juls Design, Inc. PAGE 29 the process of showing, proving or demonstrating. DEIXIS can also Contributors PAGE 11 refer to the workings of an individual’s Jacob Berkowitz 46 keen intellect, or to the means by which William J. Cannon 4 Alumni Profiles such individuals, e.g. DOE CSGF Victor D. Chase Practicum fellows, are identified. Peter Gwynne Experiences 46 Tom Epperly PAGE 15 Karen Hede 14 Lawrence Livermore DEIXIS is an annual publication Lori Valigra 4High Performance Practica Department of Energy National Laboratory of the Department of Energy Lab Research Computational Science Graduate DEIXIS, The DOE CSGF Annual 4Mary Ann Leung 30 Calculating Quarks 47 Marc Serre Fellowship (DOE CSGF) program. is published by the Krell Institute. The A Calling Realized 14 Unfolding Proteins Brookhaven National Laboratory University of North Carolina – DEIXIS illustrates work done at Krell Institute administers the Department of Energy Computational Science Graduate Lawrence Berkeley Chapel Hill eight multi-program DOE laboratories Fellowship program for the DOE under 8Ahmed Ismail National Laboratory 34 Modeling Metals and highlights the DOE CSGF fellows contract DE-FG02-97ER25308. The Krell Institute is a non-profit company that Challenge of Simplification Los Alamos National Laboratory 48 Scott Zoldi and alumni. The DOE CSGF is works in partnership with national science 18 Studying Structures Fair Isaac Corporation funded by the Office of Science and and technology research and education 10 Randall McDermott 38 STOMPing Ground communities to help them achieve Sandia National Laboratories the National Nuclear Security national priorities. Thinking Small to Predict Pacific Northwest Administration’s Office of Large-Scale Turbulence 22 Futuristic Fusion National Laboratory 49 Defense Programs. Oak Ridge National Laboratory Howes Scholars For additional information about the Department of Energy Computational 12 Boyce Griffith 42 Modeling Blood Flow Science Graduate Fellowship program, Simulating the Heart 26 Detecting Defects Argonne National Laboratory the Krell Institute, or topics covered in this publication, please contact: Lawrence Livermore 50 National Laboratory Alumni Directory Editor, DEIXIS PAGE 35 The Krell Institute 1609 Golden Aspen Drive, Suite 101 Ames, IA 50010 (515) 956-3696 55 www.krellinst.org/csgf Fellows Directory Copyright 2003 by the Krell Institute. All rights reserved. PAGE 39 PAGE 43 FEATURE PRACTICUM EXPERIENCES 5 High Performance Practica FOR OVER 10 YEARS, the Department of Energy Computational Science Graduate Fellowship (DOE CSGF) program has been providing support to the nation’s best new scientists. The DOE CSGF program’s innovative requirement of cross-disciplinary study in science/engineering, applied mathematics, and computer science sets it apart from any other fellowship program in the country. University of Washington. Her job However, it wasn’t until 1995 that A Calling that first summer was to develop a three independent research teams computer program to visualize the were successful in creating the first Realized time propagation of solitons in the BEC by supercooling rubidium-87, Bose-Einstein Condensate (BEC). lithium-7, and sodium atoms. This While planning a slide presentation breakthrough has set off a global MARY ANN LEUNG of her work, she came across an wave of experimental work with BECs. University of Washington | Lawrence image of a BEC generated by one of Berkeley National Laboratory | Story Dr. Reinhardt’s computer programs. “They’re a wonderful place for people by Jacob Berkowitz It was a moment of scientific and to explore the fundamentals of quantum personal epiphany. mechanics because you can see the In 1997, Mary Ann quantum effects,” says Leung, noting Leung sold her house, “The image had a strong likeness to a that BEC research has applications to quit her successful piece of artwork that I’d created 20 years fields ranging from superconductivity 16-year-long career earlier. I decided at that point that I’d to nonlinear optics. as a trainer and been visualizing math much earlier in instructional designer life, but I just hadn’t realized it. So, In the process of her doctoral in the computer seeing this image made me feel like work, initially focused on developing industry and, at age 38, returned I’d found my calling,” recalls Leung. parallelized codes to understand and to college to become a physician. visualize the dynamics of solitons and Or so she thought. On her way to the Ironically, had she returned to school vortices in BEC, Leung found her medical sciences she discovered a several years earlier she would never own kind of quantum coherence— long unrealized passion for math have seen her calling. In 1924, Albert a fellowship program that was just and the computational sciences. Einstein and Satyendra Nath Bose right for her. Now a Department of Energy hypothesized that noninteracting atoms Computational Science Graduate chilled to supercold temperatures “When I found the DOE CSGF, I Fellow (DOE CSGF), she is using (about 190 nanoKelvin) would thought: This is perfect for me. I love Mary Ann Leung, Randall McDermott, Ahmed Ismail, ONE requirement of the high performance computing to condense into a new form of gaseous all of these things,” recalls Leung. The five stationary solutions types in one dimension under and Boyce Griffith at the 2003 DOE CSGF fellowship program is that fellows understand the role of quantum matter, the BEC. What’s remarkable The Fellowship requires participants periodic boundary conditions are propagated in time numerically for 100 natural time units. The phase and conference in Washington, DC. take part in a three-month practicum mechanics in applications ranging from about the BEC, they explained, is that to take science, applied math, and density are shown for (a) and (b) real solutions, repulsive at one of the Department of Energy’s nanoscale engineering to the emerging in this supercold state the atoms would computer science courses, and case; (c) and (d) complex solutions, repulsive case; (e) national laboratories. For fellows, the field of quantum computing. all go into the same quantum state: Leung was particularly inspired and (f) antisymmetric real solutions, attractive case; (g) practicum experience is an opportunity They would behave as a single super by an algorithms course. and (h) symmetric real solutions, attractive case; and (i) to work with highly talented scientists Leung found her groove during a atom, a macroscopic quantum object and (j) complex solutions, attractive case. in world-class facilities. After the National Science Foundation-sponsored large enough to be visible to the experience, fellows leave the lab undergraduate summer stint in the naked eye. with increased skills, knowledge labof Dr. William (Bill) Reinhardt, and aptitude as scientists. In fact, a University of Washington professor the four fellows profiled here found of chemistry and adjunct professor the practicum to be an invaluable of physics. experience that impacted their While planning a slide presentation of her work, research in many positive ways. “I fell in love with the work I did,” says Leung, now a third-year doctoral she came across an image of a BEC generated by student in Dr. Reinhardt’s lab at the one of Dr. Reinhardt’s computer programs. It was a moment of scientific and personal epiphany. 4 1175 In 2D band solitons decay into pairs or opposites charged vortices. We added 0.01% stochastic noise to an initial two-soliton stationary solution in order to demonstrate this effect. Five slices of the xy-plane are shown at the midpoint of the z coordinate, equally spaced in time. The longitudinal direction has periodic PROGRAM boundary conditions. Note that the REQUIREMENTS phase leads the instability. Students selected for fellowships agree to undertake study and research in computational science. The program of study must provide background in a scientific or Collision of two initial band solitons engineering discipline, computer science, and applied mathematics. But it was the Fellowship practicum are ideal for studying quantum Leung and Canning’s simulations that have evolved into two oppositely Amidst the enormous international charged vortex pairs. We have added that let her really test her mettle as mechanical effects and are at have already provided a more scientific buzz about quantum In order to be considered for the an emerging computational scientist. the frontier of a new realm of detailed physical understanding a 0.1% stochastic noise. As in the computing, Dr. Reinhardt is DOE CSGF, students must be U.S. materials engineering. of the nickel-copper quantum well image on page 6, the relative velocity cautiously optimistic that BEC citizens or permanent resident During a workshop she attended on state experimental results, as well as is induced by phase discontinuities research offers a unique approach. aliens and working toward a PhD the computational tools at DOE’s “In the past, people have designed confirming some of the theoretical across the band solutions, but the at a United States university. Lawrence Berkeley National Lab, materials to have specific mechanical models used by Dr. Qiu’s group. interaction is that of two vortex “Because BECs are big and you can Students applying for fellowships must be Leung met Dr. Andrew Canning, properties, such as strength,” says dipoles. This is an example of how control them with lasers, we’re trying to use the noise-induced instability undergraduate seniors or in their first or a staff scientist in Berkeley Lab’s Dr. Canning. “Now, because we can Leung says that it was great to to figure out if we can use these very second year of graduate study. Computational Research Division. She engineer at the atomic level, the work closely with Dr.