INCITE 2023
BIOLOGICAL SCIENCES
High-Resolution Ensemble 3D Structures of Genome across Tissues
PI: Jie Liang, University of Illinois at Chicago
HOURS: ALCF: 1,625,000 Node-Hours
CHEMISTRY
Heterogeneous Catalysis as a Collective Phenomenon Within Dynamic Ensembles of States
PI: Philippe Sautet, University of California Los Angeles
HOURS: ALCF: 2,200,000 Node-Hours
EARTH SCIENCE
Convection-Permitting Climate-Scale Simulations for Extreme Event Modeling
PI: Rao Kotamarthi, Argonne National Laboratory
HOURS: ALCF: 1,600,000 Node-Hours
ENGINEERING
DNS of Wall-Bounded Magnetohydrodynamic Turbulence at High Reynolds Number
PI: Myoungkyu Lee, University of Alabama
HOURS: ALCF: 700,000 Node-Hours
First-Principles Simulation of Hypersonic Flight
PI: Maninder Grover, University of Dayton Research Institute
HOURS: ALCF: 1,650,000 Node-Hours
Hypersonic Turbulent Boundary Layers Over Parameterized Wall Conditions]
PI: Lian Duan, The Ohio State University
HOURS: ALCF: 500,000 Node-Hours
MATERIALS SCIENCE
AI-Guided Exascale Simulations of Quantum Materials Manufacturing and Control
PI: Aiichiro Nakano, University of Southern California
HOURS: ALCF: 200,000 Node-Hours
Exascale Gyrokinetic Study of ITER Challenge on Power-Exhaust and ELM-Free Edge
PI: Choongseok Chang, Princeton Plasma Physics Laboratory
HOURS: ALCF: 300,000 Node-Hours, OLCF: 2,500,000 Node-Hours
Exascale Simulations of Quantum Materials
PI: Paul Kent, Oak Ridge National Laboratory
HOURS: ALCF: 100,000 Node-Hours, OLCF: 1,000,000 Node-Hours
First-Principles Electron Dynamics in Complex Systems
PI: Andre Schleife, University of Illinois at Urbana-Champaign
HOURS: ALCF: 1,000,000 Node-Hours
High-Throughput Calculation of Materials Properties at Finite Temperature
PI: Chris Wolverton, Northwestern University
HOURS: ALCF: 1,800,000 Node-Hours
PHYSICS
Ab-initio Nuclear Structure and Nuclear Reactions
PI: Gaute Hagen, Oak Ridge National Laboratory
HOURS: ALCF: 2,500,000 Node-Hours, OLCF: 1,590,000 Node-Hours
COMbining deep-learning with Physics-Based affinIty estimatiOn 2 (COMPBIO2)
PI: Peter Coveney, University College London
HOURS: ALCF: 75,000 Node-Hours, OLCF: 520,000 Node-Hours
Electron Kinetic Plasma Physics of Black Hole Accretion Flows
PI: Dmitri Uzdensky, University of Colorado
HOURS: ALCF: 2,600,000 Node-Hours
Exascale Models of Astrophysical Thermonuclear Explosions
PI: Michael Zingale, Stony Brook University
HOURS: ALCF: 100,000 Node-Hours, OLCF: 700,000 Node-Hours
Next-Generation 3D Core-Collapse Supernova Simulations
PI: James Stone, Institute for Advanced Study
HOURS: ALCF: 110,000 Node-Hours, OLCF: 1,000,000 Node-Hours
Unraveling How Lasers and Beams with Arbitrary Spatial and Temporal Structure Interact with Plasmas
PI: Paulo Alves, University of California Los Angeles
HOURS: ALCF: 200,000 Node-Hours
ALCC 2023–2024
BIOLOGICAL SCIENCES
Probabilistic Comparative Modeling of Colorectal Cancer Screening Strategies
PI: Jonathan Ozik, Argonne National Laboratory
HOURS: ALCF: 160,000 Node-Hours, NERSC: 100,000 Node-Hours
Scaling Genomic Variant Callers to Leadership-Class Systems: A Collaboration Between VA-MVP and DOE
PI: Ravi Madduri, Argonne National Laboratory
HOURS: ALCF: 210,000 Node-Hours
CHEMISTRY
Microscopic Insight Into Transport Properties of Li-Battery Electrolytes
PI: Wei Jiang, Argonne National Laboratory
HOURS: ALCF: 710,000 Node-Hours
Relativistic Quantum Dynamics in the Non-Equilibrium Regime
PI: Eugene DePrince, Florida State University
HOURS: ALCF: 700,000 Node-Hours
ENERGY TECHNOLOGIES
Accelerating Deployment of Next-Generation Nuclear Power Using High-Fidelity CFD
PI: Dillon Shaver, Argonne National Laboratory
HOURS: ALCF: 500,000 Node-Hours
High Energy Density Physics of Inertial Confinement Fusion Ablator Materials
PI: Ivan Oleynik , University of South Florida
HOURS: ALCF: 500,000 Node-Hours, OLCF: 1,500,000 Node-Hours
Large Eddy Simulation on Flow and Heat Transfer Behavior in Involute Plate Research Reactor Supporting the Needs of the Materials Management and Minimization (M3) Reactor Conversion Program
PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 510,000 Node-Hours
ENGINEERING
Two-Phase Flow Interface Capturing Simulations
PI: Igor Bolotnov, North Carolina State University
HOURS: ALCF: 200,000 Node-Hours, NERSC: 300,000 Node-Hours
MATERIALS SCIENCE
Computational Design of Novel Semiconductors for Power and Energy Applications
PI: Feliciano Giustino , The University of Texas at Austin
HOURS: ALCF: 100,000 Node-Hours
Large Scale Simulations of Materials for Quantum Information Science
PI: Giulia Galli , University of Chicago
HOURS: ALCF: 600,000 Node-Hours, NERSC: 400,000 Node-Hours
Quantum Accurate Large-Scale Atomistic Simulations of Advanced Fusion Reactor Materials
PI: Aidan Thompson, Sandia National Laboratories
HOURS: ALCF: 850,000 Node-Hours, OLCF: 500,000 Node-Hours, NERSC: 250,000 Node-Hours
PHYSICS
Continuum Limit Latice Calculation of Direct CP-violation in Kaon Decays
PI: Christopher Kelly, Brookhaven National Laboratory
HOURS: ALCF: 135,000 Node-Hours
Energy Partition and Particle Acceleration in Laser-Driven Laboratory Magnetized Shocks
PI: Frederico Fiuza, SLAC National Accelerator Laboratory
HOURS: ALCF: 300,000 Node-Hours, NERSC: 150,000 Node-Hours
Hadronic Contributions to the Muon G-2 from Lattice QCD
PI: Thomas Blum, University of Connecticut
HOURS: ALCF: 5,000 Node-Hours, OLCF: 3,283,000 Node-Hours
Using GPU to Reconstruct LHC Collisions Recorded with the CMS Detector
PI: Dirk Hufnagel , Fermi National Accelerator Laboratory
HOURS: ALCF: 70,000 Node-Hours
ALCC 2022–2023
BIOLOGICAL SCIENCES
Probabilistic Comparative Modeling of Colorectal Cancer Screening Strategies
PI: Jonathan Ozik, Argonne National Laboratory
HOURS: ALCF: 283,000 Node-Hours
COMPUTER SCIENCE
A Multiscale Surrogate Model for Fracture Evolution Using DeepONet
PI: George Karniadakis, Brown University
HOURS: ALCF: 50,000 Node-Hours, OLCF: 40,000 Node-Hours, NERSC: 60,000 Node-Hours
CHEMISTRY
Microscopic Insight Into Transport Properties of Li-Battery Electrolytes
PI: Wei Jiang, Argonne National Laboratory
HOURS: ALCF: 500,000 Node-Hours
EARTH SCIENCE
A Climate Model Ensemble for Understanding Future Changes to Extreme Weather
PI: Paul Ullrich, University of California
HOURS: ALCF: 900,000 Node-Hours, NERSC: 300,000 Node-Hours
ENERGY TECHNOLOGIES
High-Fidelity CFD Simulations Supporting the Needs of Industry and the DOE
PI: Dillon Shaver, Argonne National Laboratory
HOURS: ALCF: 400,000 Node-Hours, OLCF: 400,000 Node-Hours, NERSC: 100,000 Node-Hours
Investigation of Flow and Heat Transfer Behavior in Involute Plate Research Reactor with Large Eddy Simulation to Support the Conversion of Research Reactors to Low Enriched Uranium Fuel
PI: Yiqi Yu, Argonne National Laboratory
HOURS: ALCF: 500,000 Node-Hours
Modeling Operating Conditions in the US East Coast Offshore Wind Energy Lease Areas
PI: Sara Pryor, Cornell University
HOURS: ALCF: 142,000 Node-Hours
Predictive Simulations of Inertial Confinement Fusion Ablator Materials
PI: Ivan Oleynik, University of South Florida
HOURS: ALCF: 150,000 Node-Hours
ENGINEERING
HFIR DNS Simulation
PI: Emilian Popov, Oak Ridge National Laboratory
HOURS: ALCF: 224,000 Node-Hours
MATERIALS SCIENCE
Computational Design of Novel Semiconductors for Power and Energy
PI: Feliciano Giustino, University of Texas
HOURS: ALCF: 883,000 Node-Hours
PHYSICS
Cosmological Hydro Simulations to Explore the High and Low-Redshift Universe
PI: Zarija Lukić, Lawrence Berkeley National Laboratory
HOURS: ALCF: 100,000 Node-Hours, OLCF: 50,000 Node-Hours, NERSC: 50,000 Node-Hours
Energy Partition and Particle Acceleration in Laboratory Magnetized Shocks
PI: Frederico Fiuza, SLAC National Accelerator Laboratory
HOURS: ALCF: 860,000 Node-Hours
High Precision Hadronic Vacuum Polarization Contribution to the Muon Anomalous Magnetic Moment Using Highly Improved Staggered Quarks
PI: Steven Gottlieb, Indiana University
HOURS: ALCF: 100,000 Node-Hours, OLCF: 1,000,000 Node-Hours, NERSC: 100,000 Node-Hours
Particle-in-Cell Simulations of Beam-Driven, Field-Reversed Configuration Plasmas
PI: Jaeyoung Park, TAE Technologies, Inc.
HOURS: ALCF: 400,000 Node-Hours
Short Range Correlations from a Quantum Monte Carlo Perspective
PI: Noemi Rocco, Fermi National Accelerator Laboratory/ HOURS: ALCF: 730,000 Node-Hours
The Spectrum and Structure of Hadrons
PI: Robert Edwards, Jefferson Laboratory/ HOURS: ALCF: 300,000 Node-Hours
AURORA EARLY SCIENCE PROGRAM
Accelerated Deep Learning Discovery in Fusion Energy Science
PI: William Tang, Princeton Plasma Physics Laboratory
Dark Sky Mining
PI: Salman Habib, Argonne National Laboratory
Data Analytics and Machine Learning for Exascale Computational Fluid Dynamics
PI: Kenneth Jansen, University of Colorado Boulder
Enabling Connectomics at Exascale to Facilitate Discoveries in Neuroscience
PI: Nicola Ferrier, Argonne National Laboratory
Exascale Computational Catalysis
PI: David Bross, Argonne National Laboratory
Extending Moore’s Law Computing with Quantum Monte Carlo
PI: Anouar Benali, Argonne National Laboratory
Extreme-Scale Cosmological Hydrodynamics
PI: Katrin Heitmann, Argonne National Laboratory
Extreme-Scale In-Situ Visualization and Analysis of Fluid-Structure-Interaction Simulations
PI: Amanda Randles, Duke University
Extreme-Scale Unstructured Adaptive CFD
PI: Kenneth Jansen, University of Colorado Boulder
High-Fidelity Simulation of Fusion Reactor Boundary Plasmas
PI: C.S. Chang, Princeton Plasma Physics Laboratory
Machine Learning for Lattice Quantum Chromodynamics
PI: William Detmold, Massachusetts Institute of Technology
Many-Body Perturbation Theory Meets Machine Learning to Discover Singlet Fission Materials
PI: Noa Marom, Carnegie Mellon University
NWChemEx: Tackling Chemical, Materials, and Biochemical Challenges in the Exascale Era
PI: Theresa Windus, Iowa State University and Ames Laboratory
Simulating and Learning in the ATLAS Detector at the Exascale
PI: Walter Hopkins, Argonne National Laboratory
Virtual Drug Response Prediction
PI: Rick Stevens, Argonne National Laboratory
DIRECTOR’S DISCRETIONARY
The following list provides a sampling of the many Director’s Discretionary projects at the ALCF.
BIOLOGICAL SCIENCES
Bioinformatics Codes for Polygenic Risk Scores
PI: Ravi Madduri, Argonne National Laboratory
Large Ensemble Model of Single-Cell 3D Genome Structures
PI: Jie Liang, University of Illinois at Chicago
Targeting Intrinsically Disordered Proteins Using Artificial Intelligence Driven Molecular Simulations
PI: Arvind Ramanathan, Argonne National Laboratory
CHEMISTRY
Multimodal Imaging with Intense X-ray Pulses
PI: Phay Ho, Argonne National Laboratory
COMPUTER SCIENCE
APS Beamline Data Processing and Analysis
PI: Rafael Vescovi, Argonne National Laboratory
Advanced Photon Source (APS) Data Processing
PI: Nicholas Schwarz, Argonne National Laboratory
Materials Science, Data¬Driven Molecular Engineering of Solar-powered Windows
PI: Jacqueline Cole, University of Cambridge
Optimizing Bayesian Neural Networks for Scientific Machine Learning Applications
PI: Murali Emani, Argonne National Laboratory
ENERGY TECHNOLOGIES
Optimizing Bayesian Neural Networks for Scientific Machine Learning Applications
PI: Joshua New, Oak Ridge National Laboratory
Development of High-Fidelity Simulations of Gas Turbine Combustors for Sustainable Aviation Applications
PI: Sicong Wu, Northwestern University
Investigation of Flow and Heat Transfer Behavior in Involute Plate Research Reactor with Large Eddy Simulation to Support the Conversion of Research Reactors to Low Enriched Uranium Fuel
PI: Yiqi Yu, Argonne National Laboratory
Multiphase Simulations of Nuclear Reactor Thermal Hydraulics
PI: Igor A. Bolotnov, North Carolina State University
ENGINEERING
Turbulent Rayleigh-Benard Convection in Suspensions of Bubbles
PI: Parisa Mirbod, University of Illinois at Chicago
MATERIALS SCIENCE
Adsorptive CO2 Removal from Dilute Sources
PI: John J. Low, Argonne National Laboratory
Materials Informatics Study of Two-Dimensional Magnetic Materials and Their Heterostructures
PI: Trevor David Rhone, Rensselaer Polytechnic Institute
PHYSICS
Analytic Continuation of Interacting Fermion Spectra
PI: Adrian Giuseppe Del Maestro, University of Tennessee
Neural Network Quantum States for Atomic Nuclei
PI: Alessandro Lovato, Argonne National Laboratory
Reproducible, Interpretable, and Physics-Inspired AI Models in Astrophysics
PI: Eliu Huerta, Argonne National Laboratory