2016 Fellow Brenhin Keller computes conditions ROCK STAR of Earth’s early geology and hikes the heights PAGE 13 for hard evidence. DEPARTMENT OF ENERGY COMPUTATIONAL SCIENCE GRADUATE FELLOWSHIP SCIENCE GRADUATE COMPUTATIONAL OF ENERGY DEPARTMENT MORE FELLOWS’ RESEARCH • Pushing cosmic boundaries • Probing a river’s metabolism • Cracking a fracturing problem Alumna Bree Aldridge probes a tuberculosis puzzle, dual Howes Award winners, computing on the brain – and cancer – with Argonne’s Rick Stevens, and an atomic boogie. DEPARTMENT OF ENERGY Computational Science Graduate Fellowship Welcome to THE 2016 incominG DOE CSGF class In fall 2016, 27 doctoral students – the biggest group yet – enter the Department of Energy Computational Science Graduate Fellowship (DOE CSGF). These fellows were chosen in a rigorous screening process from more than 350 applicants. Each will receive yearly stipends, full tuition and fees and other benefits for up to four years, freeing them to pursue research and training in applied mathematics, computer science and an application area of their choice. The Department of Energy Computational Science Graduate Fellowship Riley Brady Harshil Kamdar Mario Ortega (DOE CSGF) program provides outstanding benefits and opportunities University of Colorado Harvard University University of California, Berkeley to students pursuing doctoral degrees in fields of study that utilize Atmospheric and Oceanic Dynamics Computational Astrophysics Nuclear Engineering Brian Cornille Kelly Kochanski nicholas Rivera high-performance computing to solve complex problems in University of Wisconsin-Madison University of Colorado Massachusetts Institute of Technology science and engineering. Nuclear Engineering & Engineering Physics Earth Surface Processes Optical Physics Emily Crabb Brett Larsen Amaresh Sahu Massachusetts Institute of Technology Stanford University University of California, Berkeley Condensed Matter Theory Physics Chemical Engineering Julia Ebert Yuexia Lin Andrés Salcedo APPLY ONLINE Harvard University Harvard University Ohio State University Bioengineering Applied Mathematics Astronomy www.krellinst.org/csgfwww.krellinst.org/csgf Sarah Elliott Thomas Ludwig Clay Sanders University of Georgia Stanford University Duke University Theoretical Chemistry Chemical Engineering Civil Engineering/Computational Mechanics Jenelle Feather Sean Marks Sukin Sim Massachusetts Institute of Technology University of Pennsylvania Harvard University Neuroscience Chemical Engineering Chemical Physics Sarah Gady Kayla McCue Laura Watkins Princeton University Massachusetts Institute of Technology University of Chicago Mechanical and Aerospace Engineering Computational and Systems Biology Computational Chemistry Claire-Alice Hebert Kelly Moran Blake Wetherton Stanford University Duke University University of Wisconsin-Madison Applied Physics Statistics Plasma Physics > $36,000 yearly stipend Daniel Jacobson ian Ochs Cristina White California Institute of Technology Princeton University Stanford University > Payment of full tuition and required fees Computational Chemistry Plasma Physics Mechanical Engineering > Attend yearly program review > $5,000 academic allowance in first year DEIXIS, The DOE CSGF Annual is published DEiXiS (ΔΕΙΞΙΣ — pronounced da¯ksis) Manager, Science Media — Bill Cannon by the Krell Institute. Krell administers the transliterated from classical Greek into the Science Media Editor — Thomas R. O’Donnell > 12-week research practicum Department of Energy Computational Science Roman alphabet, means a display, mode or Graduate Fellowship (DOE CSGF) program for process of proof; the process of showing, proving Creative Project Coordinator — Buffy Clatt > $1,000 academic allowance each renewed year the DOE under grant DE-FG02-97ER25308. or demonstrating. DEIXIS can also refer to the Design — Stilt Studio, Inc. workings of an individual’s keen intellect, or to For additional information about the DOE the means by which such individuals, e.g. DOE CSGF program, the Krell Institute or topics ON THE COVER: Fellow Brenhin Keller collects a sample for analysis from > Renewable up to four years CSGF fellows, are identified. covered in this publication, please go to: the Bergell Pluton, a large rock formation, above Lago da l’Albigna www.krellinst.org/csgf DEIXIS is an annual publication of the (Albigna Lake) in Switzerland’s central Alps. Read about Keller’s research Department of Energy Computational Science starting on page 13. Credit: Kyle Samperton. Or contact: Graduate Fellowship program that highlights the Editor, DEIXIS Image courtesy of Oak Ridge National Laboratory work of fellows and alumni. Krell Institute 1609 Golden Aspen Drive, Suite 101 DOE CSGF funding is provided by the DOE Office Ames, IA 50010 of Advanced Scientific Computing Research (ASCR) (515) 956-3696 within the Office of Science and the Advanced National Nuclear Security Administration Simulation and Computing (ASC) program within Copyright 2016 Krell Institute. All rights reserved. the National Nuclear Security Administration. This equal opportunity program is open to all qualified persons without regard to race, gender, religion, age, physical disability or national origin. 22 24 in THiS iSSuE 10 Nicholas Frontiere turns computer power toward the stars. Since joining Lawrence Berkeley National Laboratory, alumnus A QuArter-century The University of Chicago third-year fellow helps devise massive Anubhav Jain has helped use HPC to predict the properties of simulations of the universe’s evolution. In “Cosmic Encounter” thousands of compounds, creating a database for researchers OF COMPutatiOnAL (10), Science Media Editor Thomas R. O’Donnell tells how developing useful substances. With support from a DOE Office Frontiere’s research could improve such models. of Science Early Career Research Program grant, he now probes the database himself. As O’Donnell tells it in “Materials Miner” SCiEnCE Brenhin Keller, at Cornell University, uses HPC to probe (24), Jain seeks substances that produce electricity as they chemistry data, seeking answers to fundamental questions warm up. The Department of Energy Computational Science Graduate Fellowship about Earth’s early history. Keller also has sought rock (DOE CSGF) could claim to be the internet’s littermate. samples on spectacular European mountainsides. Science Alumnus Jeff Hammond, in contrast, is more interested in writer Sarah Webb, who trained as a chemist, provides details making HPC calculations run better. At Intel Corp.’s Parallel Like the worldwide computing network, the fellowship arose from the High- in “Going Deep” (13). Computing Laboratory, he explores solutions where 13 Performance Computing and Communications Act of 1991, which directed DOE applications and hardware intersect, and he looks ahead to “support basic research, education and human resources in computational Meanwhile, Jesse López’s science flows from the Columbia to increasingly complex computer architectures, O’Donnell science.” That first year DOE CSGF enrolled 22 fellows. The program marks its River. López, an Oregon Health & Science University doctoral reports in “The Non-job Job” (26). silver anniversary in fall 2016. student, uses computational models to analyze bioreactors – estuary regions where microbes digest organic material, Whether developing algorithms or applying them to problems, Since that inaugural class, the fellowship has built a community of scientists enriching the river and supporting aquatic life. As O’Donnell fellows and alumni must be able to explain their work, especially dedicated to applying high-performance computing (HPC) to knotty problems. notes in “Ebb and Flow” (16), López’s results could help to those whose taxes support it. The annual Communicate Its more than 350 alumni work at DOE national laboratories, in academia or preserve the Columbia’s health. Your Science & Engineering contest promotes those skills in industry. by recognizing a current or former fellow whose essay best Andrew Stershic’s research studies materials’ details: how describes their work to a lay audience. This year’s winner, At the fellowship’s program review each summer, one or two of these graduates fractures and cracks begin at the atomic scale. The Duke Eric Isaacs, waltzes readers through the microscopic world of receive the Frederick A. Howes Scholar in Computational Science award, University fellow combines mathematical methods to better phonons in “Atoms on the Dance Floor” (28). recognizing their exemplary research excellence and leadership. This year’s simulate shattering, as longtime DEIXIS contributor Karyn Hede honorees are Aurora Pribram-Jones, a postdoctoral fellow at Lawrence Livermore explains in “Fracture Tracker” (19). As Isaacs and other fourth-year fellows leave the program, National Laboratory and the University of California, Berkeley, and Alexander 27 new students enter in fall 2016 as the 26th class. 19 Rattner, a Pennsylvania State University assistant professor of mechanical These fellows’ range demonstrates HPC’s broad applications. and nuclear engineering. Learn about their contrasting, yet similar, research Alumni featured in this issue work in similarly diverse areas. Their talents are in demand – a demand the DOE CSGF approaches on page 6. addresses, Secretary of Energy Ernest Moniz says. “The needs Bree Aldridge, a fellow from 2002 to 2006, began her career are dire in terms of providing the people power for our future We also talk with Argonne National Laboratory’s Rick Stevens (8), one simulating