Materials Genome: Simulations, Synthesis, Characterization and Manufacturing
A Dedicated Computing Research Infrasctructure for Large Spatiotemporal-Scale Atomistic Simulations of DNA Translocation and Self-Assembly
Creating a dedicated computing platform for microsecond simulations. We will perform hybrid quantum mechanical-atomistic-mesoscale simulations of DNA self-assembly and translocation through solid-state nanopores.Read More ...
Stress Corrosion Cracking Simulations
- Petascale simulations with quantum-level accuracy;
- Trillion-atom molecular dynamics simulations based on density functional theory and temperature-dependent model generalized pseudopotential theory;
- Quasicontinuum method embedded with, and accelerated molecular dynamics coupled with quasicontinuum to reach macroscopic time scales relevant to stress corrosion cracking
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Follow the advances in computing technologies from teraflop to petaflop (hardware, software, and algorithms) to:
- Perform realistic simulations of nanosystems and devices
- Demonstrate the feasibility of simulating systems not yet attempted
- Incorporate simulation and parallel computing & visualization in physical sciences and engineering education
The Info/Bio/Nano Interface: High-Performance Computing & Visualization
- At the nano-scale (?100nm)~ 10 million -10 billion atom Nanosystems (inorganic, organic, biochemical) can be simulated & visualized while maintaining their atomistic nature
- At micro-to meso-scales (0.1mm to mms)â€“Seamless transition from discrete to continuum model via connection to finite element approachesâ€“Allows examination of systems such as NEMS