Grand Challenge #7 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.

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
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