Grand Challenge Awardees

The Computing Grand Challenge Program allocates significant quantities of institutional computational resources to LLNL researchers to perform cutting edge research on the LC capability computers. Proposals are reviewed by a lab-wide committee of researchers on the basis of the expected visibility and impact of the computational approach and anticipated scientific results. Most projects selected for Grand Challenge are awarded Tier 2 allocations, which corresponds to a substantial allocation on LC capability machines. A small number of highly-scored proposals are awarded larger Tier 1 allocations each year to showcase the highest visibility computational science currently being conducted at LLNL.

Awardees by award period

January 2025 – December 2025

Tier 1

Bertin	Unraveling Dislocation Multiplication with Molecular Dynamics simulations
Carpenter	Ft pathogen countermeasure design using machine learning and membrane modeling
Kravvaris	Computing Atomic Nuclei Exploring the Universe Through a Nuclear Lens
McGill	The Next Generation of Exoplanet Atmospheric Models for the James Webb Space Telescope and Beyond
Vranas	Strongly Interacting Composite Particle Scattering with Machine Learning

Tier 2

Allen	Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures
Correa	Nonperturbative Studies Of Materials Under Laser-induced Nonequilibrium Conditions
Djordjević	Enhancing subscale modeling of kinetics in high-energy-density plasmas with deep learning
Draeger	Developing Vascular Digital Twins for Diagnostics, Remote Monitoring, and Virtual Interventions
Frolov	Cracking in additively manufactured tungsten
Ji	Accelerated Phase-Field Modeling of Microstructure Development in Rapid Alloy Solidification
Kemp	Modeling relativistic picosecond laser interaction with micro-structured targets at scale with three-dimensional Particle-in-Cell simulations
Li	Predicting performance and oxidative stability of amine-functionalized polymers for carbon capture
Ludwig	Modeling of Laser Wakefield Accelerator Experiments on the Next Generation of Lasers for Muon Imaging
Ozturk Dalpe	Molecular dynamics simulations of the wild-type and mutant muscle motor proteins In support of the LDRD LW: A faster way to make muscle motor proteins using muscle cell lysate
Pei	High Performance Computing-Aided Drug Discovery
Pham	Advancing Nanostructured Electrocatalysts through Machine Learning-Enhanced Molecular Dynamics Simulations
Pitarka	Improvements of SW4 Seismic Code and Simulation of Seismic Sources for National Security and Earthquake Hazard Assessment
Pottier	Machine Learning Driven Multiscale Simulations of RAS/RAF Activation
Riedel	Transport and coupling of short-pulse laser-driven particle beams in the fast ignition approach to inertial fusion energy
Schunck	High-fidelity Fission Simulations for Astrophysics
Stuck	Testing new turbulence models with Direct Numerical Simulations of turbulent magnetohydrodynamic channel flow

January 2024 – December 2024

Tier 1

Bogenschutz	Ultra-High Resolution Climate Simulations for California
Kravvaris	Computing Atomic Nuclei Exploring the Universe Through a Nuclear Lens
Zhang	Machine Learning Driven Multiscale Simulations of RAS/RAF Activation

Tier 2

Allen	Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures
Bertin	Molecular Dynamics simulations of strength of complex metal alloys
Carpenter	A Virtual Membrane Validated with Precision Experiments
Correa	Nonperturbative Studies Of Functional Materials Under Nonequilibrium Conditions - Phase II
Djordjević	Enhancing subscale modeling of kinetics in high-energy-density plasmas with deep learning
Draeger	Tracking cancer metastasis using optimized ensembles of densely-packed moving-window simulations
Frolov	Cracking in additively manufactured tungsten
Ingolfsson	Ft pathogen countermeasure design using machine learning and membrane modeling
Ji	Three-Dimensional Phase-Field Modeling of Microstructural Pattern Formation during Rapid Alloy Solidification
Li	Predicting reactivity of multicomponent polymeric materials for carbon capture and conversion
Ludwig	Compact Multi-GeV Laser Wakefield Accelerator for Muon Imaging – In Support of Experiments
Pham	Probing the Origin of Electrocatalyst Instability in Hydrogen Production Systems
Pitarka	Modeling and Simulations of Seismic and Acoustic Waves for National Security and Earthquake Hazard Assessment
Riedel	Transport and coupling of short-pulse laser-driven particle beams in the fast ignition approach to inertial fusion energy
Verriere	High-fidelity Fission Simulations for Nucleosynthesis
Vranas	Gravitational Waves from Violent Dark Matter Transitions in a Supercomputer
Weitzner	Taming the Unregulated Growth of Cathode-Electrolyte Interphases in Lithium-Ion Batteries
Yang	High Performance Computing-Aided Drug Discovery

January 2023 – December 2023

Tier 1

Kravvaris	Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens
Vranas	Quantum Chromodynamics Nuclear Experiments in a Supercomputer
Zhang	Machine Learning Driven Multiscale Simulations of RAS/RAF Activation

Tier 2

Allen	Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures
Bertin	Direct comparison of metal strength between quantum-accurate MD simulations and high-strain rate experiments
Bulatov	Molecular Dynamics simulations of strength of complex metal alloys
Carpenter	A Virtual Membrane Validated with Precision Experiments
Djordjević	Tailored control of acceleration mechanisms of laser-driven particles via deep learning
Draeger	Quantifying optimal ensemble behavior of flow through packed geometries using dynamic multiphysics simulations
Frolov	Cracking in additively manufactured tungsten
Li	Predicting reactivity of multicomponent polymeric materials for carbon capture and conversion
Ludwig	Compact multi-GeV laser wake field accelerator for muon imaging
Ogitsu	Nonperturbative Studies Of Functional Materials Under Nonequilibrium Conditions - Phase I
Pratt	Lagrangian studies of astrophysical turbulence
Rodgers	Simulations and Modeling of Seismic and Acoustic Waves for National Security and Earthquake Hazards
Schunck	High-fidelity Fission Simulations for Nucleosynthesis
Song	Simulations of Lanmodulin (LanM) and Homologs to Assist Rare Earth Element (REE) Biomining
Wan	Probing the impact of structural inhomogeneity on the chemo-mechanical response in energy storage materials
Yang	High Performance Computing-Aided Drug Discovery
Zhu	Fast and robust data-driven detachment prediction towards integrated core-boundary plasma modeling and control

January 2022 – December 2022

Tier 1

Kravvaris	Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens
Ludwig	GPU-based particle-in-cell modeling of nanostructured laser driven targets in the high intensity short pulse regime.
Oppelstrup	Demonstrating dislocation starvation by grain boundaries
Vranas	The Dark Properties of Dark Matter that Shape the Cosmos

Tier 2

Allen	Using Machine Learning and Molecular Mechanics Calculations for Biological and Chemical Weapons Countermeasures
Berry	A Quantitative and Experimentally Supported Multiscale Modeling Framework for Protein Condensation Underlying Neurodegeneration
Bertin	Direct Comparison of Metal Strength Between Quantum Accurate MD Simulations and High-strain Rate Experiments
Carpenter	A Virtual Membrane Validated with Precision Experiments
Correa	Simulation of Ultrafast Phase Transitions with Electronic Dissipation
Dimits	Implicitly Coupled Turbulence and Transport Time-Scale Simulations of Tokamak Fusion Reactors
Djordjevic	Exploring the Transition to Exotic Acceleration Regimes of Laser-driven Particles Via Deep Learning
Draeger	Predicting Cell Margination Using Novel, Adaptive, Multi-physics Modeling
Golovich	A New Asteroid Detection Method for Planetary Defense and Solar System Science
Lightstone	Pan-active Therapeutics for Virus Families with Pandemic Potential
McMahon	Kinetic Modeling of Z Pinch Devices for Improved Conversion Efficiency into Beam Energy
Pitarka	Simulations and Modeling of Seismic and Acoustic Waves Applied to Nuclear Explosion Monitoring and Seismic Hazard Assessment
Schunck	High-fidelity Fission Simulations
Zhang	Revealing RAS-driven Cancer Initiation through Massive Multiphysics Simulations
Zhou	Accelerated Materials Simulations with Graph Neural Networks

October 2020–December 2021

Tier I

PI	Title
Draeger	Modeling tumor cell dynamics using a novel multi-physics moving window approach
Wendt	Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens
Zhang	Machine Learning Directed Multiscale Simulations for RAS-driven Cancer Initiation

Tier II

PI	Title
Berry	A Quantitative and Experimentally Supported Multiscale Modeling Framework for Protein Condensation Underlying Neurodegeneration
Bulatov	Atomistic simulations of asymptotic crystal plasticity
Carpenter	A Virtual Synapse validated with precision experiments
Correa	Role of Electrons in Surface Degradation of Plasma Facing Materials for Fusion Application
Glosli	Plasma Transport through Atomistic Simulation and Experiment
Golovich	A New Asteroid Detection Method for Planetary Defense and Solar System Science
Hamel	Exploring the thermodynamics of Giant Impacts and Moon formation using new quantum mechanical methods
Link	Kinetic Modeling for Improving Current Coupling to DPF Z-Pinch Loads
Lucas	Extreme wildfires in California simulated using high resolution atmospheric models and extreme computing
Malone	Understanding Metal-Insulator Transitions in Functional Materials
Moya	3D Bioprinted Aneurysm for Intervention Modeling Validation
Oppelstrup	Toward exa-scale simulation of recrystallization
Pitarka	Earthquake and Explosion Ground Motion Modeling and Simulation
Schunck	High-fidelity Fission Simulations
Swadling/Fiuza	Large-scale simulations of astrophysical collisionless shock formation and particle acceleration on NIF
Vranas	The Emergence of Nuclear and Dark Matter structure and Interactions
Yang	Computer Aided Drug Discovery on Covalent RAS Inhibitors

October 2019–September 2020

Tier I

PI	Title
N. Schunck	Nuclear Fission and Nucleosynthesis
Pavlos Vranas	The Origins of Matter
Kyle Wendt	Computing Atomic Nuclei: Exploring the Universe Through a Nuclear Lens

Tier II

PI	Title
Vasily Bulatov	Predicting Metal Strength Through Cross-Scale Matching
James Glosli	Plasma Transport through Atomistic Simulation and Experiment
Helgi Ingólfsson	Developing in silico Assays for Measuring Drug Induced Changes Bilayer Properties
Andreas Kemp	Pushing NIF-ARC into the relativistic regime. The physics of multi-picosecond intense laser interaction in cone targets
Fionn Malone	First Principles Predictions of Phase Transitions in Magnetic Materials
Joel Varley	High-throughput discovery and co-optimization of Electrocatalysts and their Electrolytic Environment
Yue Yang	Computer Aided Drug Discovery on Covalent RAS Inhibitors
Xiaohua Zhang	Joint Design of Advanced Computing Solutions for Cancer

October 2018–September 2019

Tier I

PI	Title
Arthur Rodgers	New Milestones for High Resolution Seismic Simulations on LLNL’s Next Generation HPC Systems
George Swadling	Characterizing Astrophysical Collisionless Shock Formation and Particle Acceleration on NIF
Pavlos Vranas	The Origins of Matter
Xiaohua Zhang	Joint Design of Advanced Computing Solutions for Cancer

Tier II

PI	Title
Vasily Bulatov	Predicting Metal Strength Through Cross-Scale Matching
Drew P. Higginson	Using Magnetohydrodynamic, Particle-in-Cell Techniques to Explore Kinetic Effects in Inertial Confinement Fusion Relevant Experiments
Helgi Ingólfsson	A Computational Approach to Improve Prediction of Off-Target Drug Binding Using Membrane Bilayer Effects
Andreas Kemp	Exploring New Multi-MeV Electron Sources with NIF-ARC for MeV X-ray Radiography and Proton Acceleration
Sofia Quaglioni	Computing Atomic Nuclei Exploring the Universe through a Nuclear Lens
Babak Sadigh	Ab-initio spin-molecular dynamics simulation in iron and plutonium
N. Schunck	Nuclear Fission and Nucleosynthesis
Brandon Wood	Diffusion at complex interfaces for energy storage
Yue Yang	Computer Aided Drug Discovery on Covalent RAS Inhibitors

October 2017–September 2018

Tier I

PI Name	Title
Vasily Bulatov	Cross-Scale Molecular Dynamics Simulations
Jim Glosli	Molecular Dynamics Simulation of Plasma Shocks
Pavlos Vranas	The Origins of Matter

Tier II

PI Name	Title
Justin Angus	Optimizing Z-Pinch Plasma Neutron Yields Through High-Fidelity Kinetic Modeling
Richard Berger	Laser Propagation and Backscatter Simulations for Innovative Hohlraum Designs
Alfredo Correa	Non-Adiabatic Dynamics Applied to Electronic Conductivities
Erik Draeger	Boosting the Effectiveness of Neonatal Surgery Through Simulation
Helgi Ingolfsson	Development of a in silico assays for measuring drug induced changes bilayer properties
Nuno R. C. Lemos	Simulating Laser Plasma Interactions on NIF/ARC for Compact Particle and Photon Sources
Jeffrey Parker	Towards Transport-Timescale, First Principles Simulations of Tokamak Fusion Reactors
Sofia Quaglioni/ Erich Ormand	Computing Atomic Nuclei - Exploring the Universe Through a Nuclear Lens
Nicolas Schunck	Fission of Heavy Elements and Nucleosynthesis
Xiaohua Zhang	Joint Design of Advanced Computing Solutions for Cancer

October 2016–September 2017

Tier I

PI	Project Title
Bulatov, Vasily	Metal Strength by Direct MD Simulation
Vranas, Pavlos	The Origins of Matter on Near-Exascale Supercomputing

Tier II

Berger, Richard	Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov code
Carpenter, Tim	Simulation of a Complete Bacterial Encapsulin Nanoparticle
Chapman, Thomas	Application-Driven Research into Multi-Scale Modeling of Laser Plasma Interaction
Correa, Alfredo	Non-Adiabatic Dynamics for Electronic Transport and Dissipation in Materials
Draeger, Erik	Assessing peripheral artery disease with hæmodynamic simulations
Ezzedine, Souheil	Toward Exascale Integration and Simulation of Ground Motions and Acoustic Signal from Nuclear and Chemical Explosions in Stochastic Geologic Media
Fattebert, Jean-Luc	Validation and demonstration of O(N) complexity First-Principles Molecular Dynamics for large-scale applications
Glosli, James	Molecular Dynamics Simulation of Plasma Interfaces
Higginson, Drew	Coalescence of Magnetic Filaments in Interpenetrating Plasmas on NIF
Kemp, Andreas	First-Principle Based Modeling of Interpenetrating Plasmas for Near-Vacuum Hohlraums
Lau, Edmond	Modeling Shockwave-Induced Traumatic Brain Injury and Axonal Damage at Atomistic Resolution
Lightstone, Felice	Computational Design of Broadly Neutralizing Vaccines for Highly Mutable Pathogens
Morales-Silva, Miguel	Quantum Monte Carlo Study of Hydrogen at High Pressure
Pask, John	Improving Lithium Ion Batteries from First Principles-Quantum Molecular Dynamics of the Solid Electrolyte Interphase Layer
Pham, Tuan Anh	Unraveling the Electric Double Layer with Enhanced Sampling Ab-initio Molecular Dynamics Simulations
Quaglioni, Sophia / Ormand, Erich	From Nucleons to Nuclei to Fusion Reactions
Rodgers, Arthur	Rupture-to-Rooftops: 3D Ground Motion Simulations for Large Earthquakes in the San Francisco Bay Area for Seismic Hazard, Structural Engineering and Consequence Management
Schunck, Nicolas	Computing Heavy Nuclei for Nucleosynthesis
Schunck, Nicolas	Probabilistic Modeling for Mega-Bangs and Mini-Bangs
Tummel, Kurt	Multi-Scale Kinetic Modeling of Z-Pinch Fusion Sources
Varley, Joel	High-Throughput Discovery and Optimization of Solid-State Ionic Conductors
Wong, Sergio	Development of a Virtual Human Heart to Predict the Pharmacology of Novel Drugs (In support of LDRD SI Heart Simulation Project)
Zhang, Xiaohua	Joint Design of Advanced Computing Solutions for Cancer

October 2015–September 2016

Tier I

PI	Project Title
Alfredo Correa-Tedesco	Non-Adiabatic Dynamics for Electronic Transport and Electronic Shopping
Erik Draeger	Patient-Specific Hemodynamic Modeling Using 3D Reconstructions of Single Plan Coronary Angiograms
Sofia Quaglioni	From Nucleons to Nuclei to Fusion Reactions
Pavlos Vranas	Illuminating the Dark Universe with PetaFlops Supercomputing
Sergio Wong	Development of a Virtual Human Heart to Predict Pharmacology of Novel Drugs

Tier II

Dick Berger	Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov Code
Vasily Bulatov	Crystal Strength by Direct MD Simulation
Tom Chapman	Application-Driven Research into Multi-Scale Modeling of Laser Plasma Interaction
Jim Glosli	Molecular Dynamics Simulation of Species Diffusion at Plasma Interfaces
Drew Higginson	NIF-scale Simulations of Astrophysical Phenomena
Andreas Kemp	First-Principle Based Modeling of Interpenetrating Plasmas for Near Vacuum Hohlraums
I Feng Kuo	Predicting Properties of Energetic Molecular Crystals: Computationally Intensive Implementation of Ab Initio Quantum Mechanical Simulations
Edmond Lau	Simulations of Shockwave-Induced Traumatic Brain Injury at Atomistic Resolution Using High Performance Computing
Miguel Morales-Silva	Quantum Monte Carlo Study of Hydrogen at High Pressure
Roman Nazarov	Phase Diagram of Strongly Correlated Iron Oxide with Diffusion Monte Carlo and Dynamical Mean Field Theory
Tomas Oppelstrup	Mounding and Grain Growth at the Micron Scale
John Pask	Improving Lithium-Ion Batteries From First Principles: Quantum Molecular Dynamics of the Solid Electrolyte Interphase Layer
Brenda Rubenstein	Transition Metals Done Right: An AFQMC Study of Transition Metal Oxide Phase Diagrams
Andrea Schmidt	Advanced Kinetic Z-Pinch Modeling for Compact Fusion
Nicolas Schunck	Nuclear Fission From Scratch
Joel Varley	High Throughput Discovery and Optimization of Solid-State Ionic Conductors
Scott Wilks	Advancing the Physics of Inertial Confinement Fusion
Xiaohua Zhang	Computational Optimization of Protegrin Antimicrobial Peptides

October 2014–September 2015

Tier I

PI	Project Title	Sierra Allocation (kCore-Hr/week)	Vulcan Allocation (kCore-Hr/Week)
Chapman, Thomas	Appication-Driven Research Into Multi-Scale Modeling of Laser Plasma Interaction		2000
Correa, Alfredo	Non-Adiabatic Dynamics for Heavy-Ion and Temperature-Dependent Electronic Stopping	400	2000
Vranas, Pavlos	Illuminating the Dark Universe with PetaFlops Supercomputing		2000
Wong, Sergio	Development of a Virtual Human Heart to Predict the Pharmacology of Novel Drugs (in support of LDRD SI heart simulation project)	400	2000
Tier II
Berger, Richard	Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov Code	200
Fiuza, Frederico	Unveiling the Generation and Amplification of Cosmic Magnetic Fields-from Laboratory to Atrophysics in Silico		500
Glosli, Jim	Molecular Dynamics Simulation of Species Diffusion at Plasma Interfaces		500
Kuo, Will	Predicting Equation of States of Energetic Molecular Crystals	100	500
Morales, Miguel	Quantum Monte Carlo Study of Hydrogen at High Pressure		500
Pask, John	Improving Lithium Ion Batteries from First Principles–Quantum Molecular Dynamics of the Solid Electrolyte Interphase Layer		500
Pham, Tuan	Exploring the Electrochemistry of Electrode/Electrolyte Interfaces with Quantum Simulations		500
Quaglioni, Sofia	From Nucleons to Nuclei to Fusion Reactions		500
Randles, Amanda	Studying the Impact of Physiological Conditions of Cardiac Risk Factors		500
Rubenstein, Brenda	High Pressure BCC Iron?: An Auxiliary-Field Quantum Monte Carlo Study of the Iron Phase Diagram		500
Samanta, Amit	Exploring the Phase Diagram of Water From First Principles		500
Schmidt, Andrea	Fully Kinetic Simulations of a Dense Plasma Focus (DPF) Z-Pinch for Compact Fusion	100	500
Wilson, Brian	Monte Carlo Calculation of the Non-LTE Emission and Absorption of Plasmas	100
Yang, Yue	Catalyst Design Towards Efficient Capture of Carbon Dioxide	100	500

October 2013–September 2014

Tier I
PI	Project Title	Sierra Allocation (kCore-Hr/week)	Vulcan Allocation (kCore-Hr/Week)
Draeger, Erik	Using HPC for Predictive Cardiotoxicity Risk Assessment		1200
Lightstone, Felice	Computational Advancements toward Faster, Cheaper and Safer Medical Countermeasure Development	150	600
Vranas, Pavlos	Illuminating the Dark Universe with PetaFlops Supercomputing		1200
Wong, Sergio	Winning the War Against Antibacterial Resistance Using HPC	300
Tier II
Berger, Richard	Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative 2D+2V Vlasov code	100
Correa, Alfredo	Non-Adiabatic Electron–Nuclear Dynamics for Light-Matter and Ion-Matter Interaction		400
Fattebert, Jean-Luc	O(N) Complexity First-Principles Molecular Dynamics for Large-Scale Applications in Material Sciences and Biology		400
Fiuza, Frederico	Unveiling the Generation and Amplification of Cosmic Magnetic Fields-from Laboratory to Atrophysics in Silico		400
Kuo, Will	Predicting Equation of States of Energetic Molecular Crystals		400
McMinis, Jeremy	Ab Initio Exploration of Bonding Patterns in the Lanthanides for Efficient Rare Earth Ore Separation		400
Miller, Wayne	Large Scale Simulation of Wind Farm Aerodynamics in Turbulent Atmospheric Inflow Conditions		400
Morales, Miguel	Quantum Monte Carlo Study of Hydrogen at High Pressure		400
Pask, John	Improving Lithium Ion Batteries from First Principles		400
Quaglioni, Sofia	From Nucleons to Nuclei to Fusion Reactions	100
Randles, Amanda	Toward Coupled Multiphysics Models of the Mechanics Driving Cancer Metastasis		400
Rudd, Robert	Ultrafast Plasticity and Phase Change in Dynamically Compressed Metals		400
Schmidt, Andrea	Fully Kinetic Simulations of a Dense Plasma Focus (DPF) Z-Pinch for Compact Fusion	100
Schneider, Michael	Exploring Dark Energy Models through Cosmological Simulation		400
Schunck, Nicolas	Nuclear Fission on a Grand Computational Scale	100
Schunck, Nicolas	Beyond Livermorium—Where Does the Periodic Table of Elements End?	100
Wilks, Scott	Kinetic and Field Effects on Dense Multispecies Plasmas	100
Wood, Brandon	First Principles Electrochemistry-Direct Simulation of the Electrochemical Double Layer Using Ab-Initio Molecular Dynamics	100

October 2012–September 2013

Tier I
PI	Project Title	Phase 1 Oct 2012–Apr 2013		Phase 2 May 2013–Sep 2013
		Sierra	Vulcan	Sierra	Vulcan
		Allocation (kCore-Hr/Week)	Allocation (kCore-Hr/Week)	Allocation (kCore-Hr/Week)	Allocation (kCore-Hr/Week)
Bennion, Brian	Rescuing Human Acetylcholinesterase from Nerve Agent Inhibition: Protein Dynamics Driven Drug Discovery	175		220	600
Vranas, Pavlos	Illuminating the Dark Universe with Petaflops Supercomputing	175		75	1500
Wong, Sergio	Winning the War against Antibacterial Resistance Using HPC: Developing Novel Antibiotics for Bio-security and Public Safety	175		220	600
Wood, Brandon	First-principles Electrochemistry: Direct Simulation of the Electrochemical Double Layer Using ab-initio Molecular Dynamics	175		75	1500
Tier II
Bonev, Stanimir	Unraveling Core Electron Chemistry in Materials under Extreme Pressure	55		75
Carpenter, Timothy	Simulated Opening of the Glutamate Receptor with a View to Develop Anti-Alzheimer's Treatments	55			600
Correa, Alfredo	First-principles Calculations of Radiation Damage and Electronic Stopping via Time-dependent Density Functional Theory	55		15	480
Hood, Randolph	QMC Benchmarks for Materials on Demand	55		75
Ileri, Nazar	Modeling of Biomolecular Transport in Realistic Environments	55		75
Kemp, Andreas	Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP	55		75
Kuo, Will	Aging and Chemical Transformation of Polymers	55		75
Langer, Steve	Simulations of Cross-Beam Energy Transfer in National Ignition Facility Experiments	55			600
Lordi, Vincent	First-principles Investigation of Magnetic Noise Sources for Superconducting Qubits on an Al2O3 Substrate	55		75
Morales, Miguel	Quantum Monte Carlo Study of Hydrogen at High Pressure	55			600
Pask, John	Improving Lithium–Ion Batteries from First Principles: Quantum Molecular Dynamics of the Solid-Electrolyte Interphase Layer	55			600
Quaglioni, Sofia	From Nucleons to Nuclei to Fusion Reactions	55		75
Schneider, Michael	Exploring Dark Energy Models through Cosmological Simulations	55			600
Teweldeberhan, Amanuel	Structural Prediction and Computation of Free Energy of Complex Systems at Finite Temperature			75
Wilks, Scott	Kinetic and Field Effects on Dense Multispecies Plasmas	55		75
Younes, Walid/ Schunck, Nicolas	Nuclear Fission on a Grand Computational Scale	55		75

November 14, 2011–November 14, 2012

Tier I
PI	Project Title	Host	Allocation (kCore-Hrs/Week)	Allocation (kCore-Hrs)
Correa, Alfredo	First-Principles Calculations of Radiation Damage and Electronic Stopping via Time-Dependent Density Functional Theory	Sierra	200	10400
Kemp, Andreas	Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP and Fast Ignition	Sierra	200	10400
Lightstone, Felice	Complete Mechanistic Understanding of Small Molecule Binding to Acetylcholinesterase and the Neuronal Receptors: Free Energy Calculations for Future Drug Design	Sierra	200	10400
Ogitsu, Tadashi	Reactivity and Stability of Water–Semiconductor Interfaces for Photocatalytic Water Splitting Using ab-initio Molecular Dynamics	Sierra	200	10400
Vranas, Pavlos	Unlocking the Universe with HPC	uBGL	1200	62400
Tier II
Bonev, Stanimir	Unraveling Core Electron Chemistry in Materials under Extreme Pressure	Sierra	50	2600
Carpenter, Timothy	Opening of the Glutamate Receptor Channel via Steered Molecular Dynamics and the Nudged Elastic Band Method	Sierra	50	2600
DuBois, Jonathan	Benchmarking the Finite Temperature Homogeneous Electron Gas	Sierra	50	2600
Goldman, Nir	Quantum Simulations of Polymer Capsule Release into NIF Targets	Sierra	50	2600
Klein, Richard/ Tannahill, John	The Advance of Uncertainty-Quantification Science with Application to Climate Modeling	Sierra	50	2600
Kramer, Kevin	High Fidelity Burnup Analysis, Fuel Performance and Sensitivity Analysis for Laser Inertial Fusion Energy (LIFE)	Sierra	50	2600
Lightstone, Felice/ Wong, Sergio	Computational Advancements toward Faster, Cheaper and Safer Medical Countermeasure Development	Sierra	50	2600
Link, Anthony	Revolutionizing Laser Positron Physics	Sierra	50	2600
Mirin, Art	Very-High-Resolution Simulations of Sea Salt–Climate Interactions	Sierra	50	2600
Morales, Miguel	Quantum Monte Carlo Study of Hydrogen at High Pressure	Sierra	50	2600
Olivier, Scot/ Nikolaev, Sergei	High-Fidelity Kessler Syndrome Simulations	Sierra	50	2600
Ormand, Erich	From Nucleons to Nuclei to Fusion Reactions	Sierra	50	2600
Soderlind, Per	Temperature Dependent Lattice Dynamics and Stabilization of High-Temperature Phases from First-Principles Theory	Sierra	50	2600
Weisgraber, Todd	Addressing Fundamental Problems in Turbulent Flows using High Performance Computing	Sierra	50	2600

Totals		Sierra	1500	78000
Totals		uBGL	1200	62400

November 19, 2010–November 18, 2011

Tier I
PI	Project Title	Host	Allocation (kCPU-Hrs/Week)	Allocation (kCPU-Hrs)
Kemp, Andreas	Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP and Fast Ignition	Sierra	200	10400
Ormand, Erich	From Nucleons to Nuclei to Fusion Reactions	Sierra	200	10400
Rudd, Robert	Predicting Ramp Wave Plasticity from Using Quantum-based MD	uBGL	1200	62400
Vranas, Pavlos	Unlocking the Universe with HPC	uBGL	1200	62400
Wilks, Scott C.	Positron and Electron Generation by an Intense Laser Illuminating a Solid Target	Sierra	200	10400
Tier II
Belak, James	Stability and Evolution of Nuclear Fuels and Materials under Irradiation: A Meso-scale Phase-field Simulation Coupling Microstructure, Composition, and Phase Evolution under Extreme Radiation and Thermal Conditions	Sierra	50	2600
Bulatov, Vasily	Atomistic Simulations of Radiation Damage in Amorphous Metal Alloys	uBGL	300	15600
Carpenter, Timothy	Opening of the Glutamate Receptor Channel via Steered Molecular Dynamics and the Nudged Elastic Band Method	Sierra	50	2600
Chuang, Cathy	Very-High-Resolution Atmospheric Simulations with Interactive Chemistry and Sectional Aerosol Microphysics	Sierra	50	2600
DuBois, Jonathan	Achieving Chemical Accuracy	uBGL	300	15600
Hamel, Sebastian	Properties of Complex Mixtures under High Pressure	Sierra	50	2600
Hood, Randolph	Quantum Monte Carlo Calculations of Defects in Metals	uBGL	300	15600
Kramer, Kevin	High Fidelity Burnup Analysis, Fuel Performance and Sensitivity Analysis for Laser Inertial Fusion Energy (LIFE)	Sierra	50	2600
Lightstone, Felice	First-Principles Carbon Capture Catalyst Design: An Iterative Approach	uBGL	300	15600
Kuo, Will	First-Principles Simulations of CWA Interactions with Engineered Surfaces	uBGL	300	15600
Latkowski, Jeff	Dynamic Chamber Processes for LIFE	uBGL	300	15600
Lightstone, Felice	Complete Mechanistic Understanding of Small Molecule Binding to Acetylcholinesterase and the Neuronal Receptors: Free Energy Calculations for Future Drug Design	uBGL	300	15600
Ogitsu, Tadashi	Reactivity and Stability of Water-Semiconductor Interfaces for Photocatalytic Water Splitting Using Ab-Initio Molecular Dynamics	Sierra	50	2600
Rodgers, Arthur	Advanced Simulation of Seismic Wave Generation and Propagation for Nuclear Explosion Monitoring	Sierra	50	2600
Yang, Lin	Understanding Fracture Behaviors in Nanocrystalline Ni and Silica Glass	Sierra	50	2600
Younes, Walid	Nuclear Fission on a Grand Computational Scale	Sierra	50	2600

Totals		Sierra		54600
Totals		uBGL		234000

November 1, 2009–November 1, 2010

Tier I
PI	Project Title	Host	Allocation (kCPU-Hrs/Week)	Allocation (kCPU-Hrs)
Hau-Riege, Stefan	Single-Molecule Imaging at LCLS	uBGL	2000	104000
Klein, Richard	The Advance of UQ Science with Application to Climate Modeling/ICF Design/Stockpile Stewardship Science	Atlas	200	10400
Hoffman, Robert	Supernova Grand Challenges on Atlas	Atlas	200	10400
Chuang, Cathy	Very-High-Resolution Atmospheric Simulations with Interactive Chemistry and Sectional Aerosol Microphysics	Atlas	200	10400
Kemp, Andreas	Large-Scale Modeling of Intense Short-Pulse Laser Interaction for HEDLP and Fast Ignition	Atlas	200	10400
Caspersen, Kyle	First-Principles Planetary Science	uBGL	2000	104000
Tier II
Kramer, Kevin	High Fidelity Burnup Analysis and Subsequent Full System Modeling for Laser Inertial Fusion Energy (LIFE)	Atlas	50	2600
Antoun, Tarabay	Mesoscale Modeling of Granular Materials under Dynamic Loading	uBGL	500	26000
Latkowski, Jeff	Dynamic Chamber Processes for LIFE	Atlas	50	2600
Latkowski, Jeff	Dynamic Chamber Processes for LIFE	uBGL	500	26000
Rodgers, Artie	Global High-Resolution Simulations of Seismic Waves from Nuclear Explosions	Atlas	50	2600
Huang, Patrick	Ab Initio Atomic-Scale Simulations of the Electric Double Layer at the Alpha-Alumina(0001)/Electrolyte Interface	uBGL	500	26000
Gilmer, George	Modeling of Ultra-Short Laser Pulse Ablation	uBGL	500	26000
Rudd, Robert	Alloying Effects on Material Strength from First-Principles	uBGL	500	2600
Goldman, Nir	First-Principles Computational Design of Catalytic Materials	Atlas	50	2600
Xu, Xueqiao	Gyrokinetic and Fluid Simulations of Turbulence and Transport in Tokamak Plasmas	Atlas	50	2600
Eggleton, Peter	Stellar Structure and Evolution with Djehuty	Atlas	50	2600
Moriarty, John	Toward Petascale Atomistic Simulations with Quantum-Level Accuracy (Alloys and Dynamic Fracture)	Atlas	50	2600
Moriarty, John		uBGL	500	26000

Totals		Atlas		59800
Totals		uBGL		364000

June 1, 2008–November 1, 2009

Tier I
PI	Project Title	Host	Allocation (kCPU-Hrs/Week)	Allocation (kCPU-Hrs)
Bader, David Mirin, Art	Ultra High-Resolution Coupled Climate Simulation	Atlas	160	11787
Eggleton, Peter	Stellar Structure and Evolution	Atlas	160	11787
Fluss, Mike	Predictive Properties of Plutonium with Dynamical Mean Field Theory	Atlas	100	7367
Hinkel, D.E. Still, C.H.	Towards a Predictive Capability for Laser Backscatter in NIF Ignition Targets	Atlas	165	13155
Klepeis, John	Impurity and Alloying Effects on Material Strength from First Principles	Atlas	150	11050
Lightstone, Felice	Complete Mechanistic Understanding of Small Molecule Binding to Acetylcholinesterase and the Nicotinic Acetylcholine Receptor: Free Energy Calculations for Future Drug Design	Atlas	110	8103
Tang, Miejie	Dislocation Patterns: Fractals or Cells?	Atlas	140	10313
Tier II
Caspersen, Kyle	First-Principles Planetary Science	Thunder	60	4420
Goldman, Nir	Long-time Scale Shock Dynamics of Astrophysical Ices	Thunder	60	4420
Hawreliak, James	Ramp Compression of Metals using MD Simulations	Thunder	50	3683
Kemp, Andreas	Intense Short-Pulse Laser-Plasma for Fast Ignition and Other Applications	Thunder	60	4420
Latkowski, Jeff	Toward High Fidelity Neutron Transport Analysis for Advanced Nuclear Energy Systems Using Deep Burn	Atlas	50	3683
Law, Richard	Simulation of Membrane Protein and Nanodisc Particles	Thunder	45	3315
Maxwell, Reed	Application of a Terrestrial Hydrologic Cycle Simulator at Sub-Continental Scales	Atlas	50	3683
Moriarty, John	Petascale Atomistic Simulations with Quantum-Level Accuracy	Atlas	120	8840
Navratil, Petr	Ab Initio Nuclear Structure and Reactions with QCD	Thunder	25	1842
Rodgers, Arthur	Advanced Explosion and Earthquake Simulations	Thunder	35	2578
Streitz, Fred	Direct Numerical Simulation of Hot Dense Radiative Plasmas	Thunder	55	4052
Xu, Xueqiao	Gyrokinetic Simulations of Turbulence and Transport in Tokamak Plasmas	Thunder	30	2210

Totals		Atlas		88768
Totals		Thunder		30940

March 1, 2007–June 1, 2008

Tier I
PI	Project Title	Host	Allocation (kCPU-Hrs/Week)	Allocation (kCPU-Hrs)
Arsenlis, Tom Bulatov, Vasily	Dislocation Patterns: Fractals or Cells?	Atlas	200	13000
Bringa, Eduardo Hawreliak, James	Ramp Compression of Metals using MD Simulations	Atlas	110	7150
Hinkel, D.E. Still, C.H.	Towards a Predictive Capability for Laser Backscatter in NIF Ignition Targets	Atlas	150	9750
Hoffman, R.D.	Supernova Grand Challenges on Atlas	Atlas	77	5005
Landa, A.	Predictive Properties of Plutonium with Dynamical Mean Field Theory	Atlas	116	7540
Moriarty, John	Petascale Atomistic Simulations with Quantum-Level Accuracy	Atlas	138	8983
Ormand, Erich	From QCD to Nuclei to Stars	Atlas	42	2750
Tier II
Abraham, Farid	Atomic Simulation of Shockless Compression	Thunder	50	3250
Abraham, Farid	Tilted Accretion Disks Around Rapidly Rotating Black Holes	Thunder	6	410
Bader, David Mirin, Art	Ultra High-Resolution Coupled Climate Simulation	Atlas	150	9750
Goldman, Nir	Long-time Scale Shock Dynamics of Astrophysical Ices	Atlas	100	6500
Kuo, Will	Multi-Component Heterogenous Processes in Atmospheric Chemistry	Thunder	115	7488
Law, Richard	Simulation of Membrane Protein and Nanodisc Particles	Thunder	100	6500
Nevins, W.N. Xu, Xueqiao	Gyrokinetic Simulations of Turbulence and Transport in Tokamak Plasmas	Atlas	45	2956
Rodgers, Arthur	Advanced Explosion and Earthquake Simulations	Thunder	50	3250
Wilks, Scott	Intense Laser-Plasma Interactions in High-Energy-Density Science: Full-Scale Simulations of Reduced-Mass Targets and Wakefield Accelerators	Atlas	100	6500
Williamson, Andrew	Quantum Simulations of Nanomaterials under Pressure	Thunder	150	9750

Totals		Atlas		79884
Totals		Thunder		30648

March 1, 2005–March 1, 2007

Tier I
PI	Project Title	Host	Allocation (kCPU-Hrs/Week)	Allocation (kCPU-Hrs)
Abraham, Farid Pitera, Jed Swope, William	Protein Folding at the Speed Limit	Thunder	57	5902
Bulatov, Vasily	Dynamics and Self-Organized Patterning of Lines	Thunder	21	2227
Evans, Reed	Shock-Generated Coherent Radiation	Thunder	24	2403
Mundy, Christopher	Unraveling the Mysteries of Atmospheric and Planetary Water Using First-Principles Methods and Terascale Computing Resources	Thunder	57	5902
Schwegler, Eric	Towards the Simulation of Nano-Fluidic Devices: Wet Transport of Nanoparticles in Highly Confined Media	Thunder	94	9799
Taylor, John Bala, G.	Regional Scale Climate Change Detection	Thunder	86	8908
Tier II
Hood, Randolph Patel, Mehul	Supersqueezing: Hybridization and Multiphase Competition in the Melting and Solidification of High-Z Metals	Thunder	15	1559
Norman, Mike	Enzo Lightcone Simulations	Thunder	9	483

Totals		Thunder		37182