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DEIXIS, the DOE CSGF Annual Is Published DEIXIS (ΔΕΙΞΙΣ — Pronounced Da¯Ksis) Manager, Science Media — Bill Cannon and Reduce Carbon Emissions

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DEIXIS, the DOE CSGF Annual Is Published DEIXIS (ΔΕΙΞΙΣ — Pronounced Da¯Ksis) Manager, Science Media — Bill Cannon and Reduce Carbon Emissions 2021 TOUR DE FORCE Final-year fellow Quentarius Moore looks at how mechanical stress alters chemical reactions. PAGE 16 DEPARTMENT OF ENERGY COMPUTATIONAL SCIENCE GRADUATE FELLOWSHIP SCIENCE GRADUATE COMPUTATIONAL OF ENERGY DEPARTMENT STARS ARE BORN Of galaxies, quantum control and climate change – other fellows share their stories. PAGE 10 WHAT THEY’RE DOING NOW Program alumni search for ways to put germs to work, PLUS: A conversation about store renewable energy and optimize simulations. NERSC’s next big machine, dual Howes winners and more. PAGE 22 Closely packed particles in a colloidal suspension with friction, from a simulation by DOE CSGF alumnus Gerald J. Wang of Carnegie Mellon University. The colors differentiate particle groups whose motions are particularly interrelated, affecting the stickiness of the whole material. Credit: Gerald J. Wang. RECORD-SETTING: THE INCOMING DOE CSGF CLASS For 2021-22, the Department of Energy Computational Science Graduate Fellowship (DOE CSGF) will induct a record- setting class of 32 new fellows attending institutions across the country, from the University of California, San Diego, to the University at Buffalo. Each will learn how to apply high-performance computing to problems of national importance, working in fields that include atmospheric science, condensed matter physics and quantum information. DEPARTMENT OF ENERGY Jezrielle Annis Souradip Ghosh Abigail Poteshman Texas A&M University Carnegie Mellon University University of Chicago Physical Chemistry Computer Science Computational and Applied Mathematics Olivia Asher Juan (Felipe) Gomez Sonia Reilly University of Georgia Harvard University New York University Bioinformatics Condensed Matter Theory Mathematics Lucas Attia Jalen Harris Paulina Rodriguez Massachusetts Institute of Technology Cornell University The George Washington University Chemical Engineering Materials Science and Engineeing Mechanical Engineering Alexandra Ballow Bowen Jing Rahul Sahay Montana State University Massachusetts Institute of Technology Harvard University Algebra and Quantum Mechanics Computer Science Physics Zoe Barbeau Gabrielle Jones Courtney Shafer Stanford University University of Michigan University at Buffalo Engineering Engineering Geological Sciences Bryn Barker Caleb Ju Timothy Taylor University of North Carolina at Chapel Hill Georgia Institute of Technology University of Colorado at Boulder Applied Mathematics Computational Science and Engineering Atmospheric Science The Department of Energy Computational Science Graduate Fellowship Paul Beckman Olorundamilola (Dami) Kazeem Samuel Varner BENEFITS New York University Johns Hopkins University California Institute of Technology (DOE CSGF) provides up to four years of fi nancial support for students Mathematics Computational Linguistics Chemical Engineering pursuing doctoral degrees in fi elds that use high-performance computing + $38,000 yearly stipend Vivek Bharadwaj Madeleine Kerr Julia Wei to solve complex problems in science and engineering. + Payment of full tuition and required fees University of California, Berkeley University of California, San Diego University of California, Berkeley + Yearly program review participation HPC/Scientific Computing Geophysics Condensed Matter Physics, The program also funds doctoral candidates in applied mathematics, Quantum Information statistics or computer science departments who undertake research + Annual professional development allowance Marianne Cowherd Joy Kitson University of California, Berkeley University of Maryland, College Park Steven Wilson + keew-21 hcraeser mucitcarp ecneirepxe in enabling technologies for emerging high-performance systems. Ecosystem Sciences Computer Science Arizona State University Complete details and a listing of applicable research areas can be + Renewable up to four years Chemical Engineering Ishani Ganguly Nicole Pagane found on the DOE CSGF website. Columbia University Massachusetts Institute of Technology Victor Zendejas Lopez Theoretical Neuroscience Computational and Systems Biology California Institute of Technology Mechanical Engineering The DOE CSGF is open to senior undergraduates and students in their first year of doctoral study. Krystian Ganko Shehan Parmar Massachusetts Institute of Technology University of California, Los Angeles www.krellinst.org/csgf Chemical Engineering Aerospace Engineering This equal opportunity program is open to all qualified persons without regard to race, gender, religion, age, physical disability DEIXIS 21 DOE CSGF ANNUAL | P3 or national origin. 485127 2020 design CSGF Poster-DeixisMag.indd 1 5/12/21 11:57 AM IN THIS ISSUE 6 30 10 13 Departments Features 6 INVITED TALK 28 ALUMNI NEWS: HOWES AWARD FELLOW PROFILES ALUMNI PROFILES Bigger Computing Challenges Scattering Waves and Tracking Snow 10 Star Power 22 Optimized for Discovery Alumnus Jack Deslippe is helping to deploy NERSC’s Thomas G. Anderson and Kelly Kochanski receive the honor Claire Kopenhafer fights with swords and studies how At Argonne National Laboratory, Stefan Wild uses math newest supercomputer, Perlmutter, and supporting the for their service and leading-edge computational science. galaxies help stars form. to advance basic science and shines a light on thorny move to exascale. black-box optimization problems. 30 ALUMNI NEWS: NOTABLES 12-21 Nanoprofiles 8 ESSAY Selected research summaries from fourth-year fellows. 24 Germ Wrangler Ascending to Exascale and Other Heights Sarah Richardson’s company mines chicken poop and Sex Isn’t Everything The fellowship’s 30th year was a good one for its graduates. 13 Taking Quantum Control other sources for bacterial strains that can produce Ellis Torrance explains how bacterial genome simulations Alicia Magann explores how to control chemical fuels and drugs or clean up the environment. help scientists understand the microbes’ ability to swap 34 CLASS OF 2021 reactions at the quantum level, ideas that could shape DNA with neighbors. quantum computing. 26 Minding the Storage 35 BY THE NUMBERS Using machine learning, Zachary Ulissi is seeking 16 A Chemical Force molecules that can split carbon dioxide and store DOE CSGF: HPC In Classrooms, Boardrooms Quentarius Moore found his niche in computation and renewable energy in fuels. and Labs examines how mechanical strain can alter reactions. 19 Combating Climate Change Priya Donti brings together artificial intelligence and public policy expertise to modernize power systems DEIXIS, The DOE CSGF Annual is published DEIXIS (ΔΕΙΞΙΣ — pronounced da¯ksis) Manager, Science Media — Bill Cannon and reduce carbon emissions. by the Krell Institute. Krell administers the transliterated from classical Greek into the Science Media Editor — Thomas R. O’Donnell Department of Energy Computational Science Roman alphabet, means a display, mode or Associate Science Media Editor — Sarah Webb Graduate Fellowship (DOE CSGF) program for process of proof; the process of showing, proving the DOE under grant DE-SC0021110. or demonstrating. DEIXIS can also refer to the Design — Stilt Studio, Inc. workings of an individual’s keen intellect, or to 16 24 For additional information about the DOE the means by which such individuals, e.g. DOE ON THE COVER: Final-year fellow Quentarius Moore CSGF, the Krell Institute or topics covered CSGF fellows, are identified. simulates how mechanical forces shape chemical in this publication, please go to: reactions. The Mississippi native hopes to show children www.krellinst.org/csgf DEIXIS is an annual publication of the in his home state the range of available career options Department of Energy Computational Science Or contact: in science. Read more about his work on page 16. Graduate Fellowship that highlights the work Editor, DEIXIS of fellows and alumni. Credit: Chris Jarvis/TAMU Krell Institute 1609 Golden Aspen Drive, Suite 101 DOE CSGF funding is provided by the DOE Ames, IA 50010 Office of Advanced Scientific Computing (515) 956-3696 Research (ASCR), within the Office of Science, and the Advanced Simulation and Computing Copyright 2021 Krell Institute. All rights reserved. (ASC) program within the National Nuclear Security Administration. INVITED TALK WHAT ARE SOME RESEARCH PROJECTS THAT EXASCALE COMPUTING IS ALMOST HERE. YOU’VE WORKED ON? WHAT WILL THAT MEAN GOING FORWARD? Recently I collaborated with my UC Berkeley research group One grand challenge in materials science is to solve the on simulating a prototype qubit-type system with more Schrödinger equation directly for an interacting materials BIGGER COMPUTING than 10,000 electrons, the largest-ever calculations done system. You can’t do it because it’s an exponentially growing on a material system using this level of fidelity. The work problem as you add more and more electrons to your system. was a finalist for the Gordon Bell prize last year. Two years But we can do a randomly sampled approach called quantum ago, I was part of a team that won the Gordon Bell prize for Monte Carlo. One ECP application will allow us to extend CHALLENGES work that involved training an artificial intelligence model to quantum Monte Carlo from smaller systems with up to one automatically detect extreme weather events like hurricanes hundred atoms to those with thousands of atoms using A DOE CSGF alumnus reflects on how Perlmutter and other new supercomputers and atmospheric rivers in climate datasets. QMCPACK. With a high-fidelity method on a system this size, will help researchers tackle larger science problems. you can now tackle things like defects and interfaces
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