19-22 October 2011
Hotel Roanoke, Roanoke VA
US/Eastern timezone
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Quantum transport and nanoplasmonics with carbon nanorings - using HPC in computational nanoscience

20 Oct 2011, 11:45
Crystal Ballroom DE (Hotel Roanoke, Roanoke VA)

Crystal Ballroom DE

Hotel Roanoke, Roanoke VA


Mark Jack (Florida Agricultural and Mechanical University)


Central theme of this talk is the theoretical study of toroidal carbon nanostructures as a new form of metamaterial. The interference of ring-generated electromagnetic radiation in a regular array of nanorings driven by an incoming polarized wave front may lead to fascinating new optoelectronics applications. The tight-binding method is used to model charge transport in a carbon nanotorus: All transport observables can be derived from the Green's function of the device region in a non-equilibrium Green's function algorithm. We have calculated density-of-states D(E) and transmissivities T(E) between two metallic leads under a small voltage bias. Electron-phonon coupling is included for low-energy phonon modes of armchair and zigzag nanorings with atomic displacements determined by a collaborator's finite-element based code. A numerically fast and stable algorithm has been developed via parallel linear algebra matrix routines (PETSc) with MPI parallelism to reach significant speed-up. Production runs are planned on the NSF XSEDE network. This project was supported in parts by a 2010 NSF TeraGrid Fellowship and the Sunshine State Education and Research Computing Alliance (SSERCA). Two summer students were supported as 2010 and 2011 NCSI/Shodor Petascale Computing undergraduate interns.

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