Projects

Computing technology will grow by a factor of more than a thousand in the next ten to fifteen years. Our goal is to follow this computing revolution from teraflops (1012 flops) to petaflops (1015 flops). Using this unprecedented computing power, available for the first time in the history of science and engineering, it will be possible to carry out realistic simulations of complex systems and processes in the areas of materials, nanotechnology, and bioengineered systems. Coupled with immersive and interactive visualization, this will offer unprecedented opportunity for research as well as modifying graduate and undergraduate education in science and engineering.

Stress Corrosion Cracking

This multidisciplinary team consists of computational material scientists, applied mathematicians, and computer scientists from four universities and two Department of Energy labs to develop a stress corrosion cracking computational framework consisting of modeling techniques, algorithms, analytical underpinnings, and release-quality software for:

• 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

Ultrascale Simulations

Multiscale simulations (see the figure in the left), combining density functional theory (DFT), molecular dynamics (MD), and finite element schemes, on a Grid (right) of distributed parallel supercomputers.

O(N) scientific algorithms and scalable parallel-computing framework to enable multibillion-atom MD and million-electron DFT calculations.

Immersive and interactive visualization of large datasets to achieve billion-atom walkthrough.

Hybrid Physical Biological Systems

• A virtual retinal implant, consisting of biocompatible quantum dots (QDs) attached directly to retinal cells through peptide linkers, capable of delivering high resolution with low power consumption and true color vision through tuning of wavelengths by QDs of different diameters (left).

A novel spectroscopic tool, consisting of quantum-dot fluorophore (QDF) arrays attached to membrane proteins, that can provide unique insights into the interplay of proteins in biological cells and the various stages of self-assembly and functions of nature's nanoscale molecular machines (right).

Quantum Dots and Nanoscale Devices

Colloidal (left) and epitaxical (center) quantum dots, and semiconductor nanostructures (right).

Materials Simulations of Fracture, Nanoindentation, High-velocity Impact, Oxidation and Reactive Wetting

Multimillion-atom atomistic simulations of fracture (top left), nanoindentation (top right), high-velocity impact (middle), oxidation (bottom left), and reactive wetting (bottom right).

Defense University Research Initiative on Nanotechnology (DURINT)

PI:
Anupam Madhukar (University of Southern California) group site
Co-PIs:
Paul Alivisatos (University of California, Berkeley) group site
Rajiv K. Kalia (University of Southern California)
Atul Konkar (University of Southern California)
Aiichiro Nakano (University of Southern California)
Priya Vashishta (University of Southern California)