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Petascale Atomistic Simulations for Energy Nanoscience

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  • Visitor Seminars
When Nov 07, 2013
from 11:00 AM to 12:30 PM
Where Engr. IV Bldg., Faraday Room 67-124
Contact Name
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Aiichiro Nakano     

University of Southern California



We have developed a scalable parallelization scheme to perform large spatiotemporal-scale atomistic simulations. The scheme has achieved parallel efficiency over 0.9 on 786,432 IBM BlueGene/Q processors for 8.5 trillion-atom molecular dynamics and 1.9 trillion electronic degrees-of-freedom quantum molecular dynamics in the framework of density functional theory. We will discuss simulation results on: (1) novel mechanical and electronic properties arising from the interaction between surfaces and defects in semiconductor nanowires; (2) molecular control of charge transfer, charge recombination, and exciton singlet fission for efficient solar cells; and (3) rapid hydrogen production from water using metallic alloy nanoparticles.


Aiichiro Nakano is a Professor of Computer Science with joint appointments in Physics & Astronomy, Chemical Engineering & Materials Science, and the Collaboratory for Advanced Computing and Simulations at the University of Southern California (USC). He received a Ph.D. in physics from the University of Tokyo, Japan, in 1989. He has authored over 300 refereed articles in the areas of scalable scientific algorithms, high-end parallel computing, scientific visualization, and computational materials science. He is a recipient of the National Science Foundation Career Award (1997), Louisiana State University (LSU) Alumni Association Faculty Excellence Award (1999), LSU College of Basic Sciences Award of Excellence in Graduate Teaching (2000), the Best Paper Award at the IEEE/ACM Supercomputing Conference (2001), Best Paper at the IEEE Virtual Reality Conference (2002), Okawa Foundation Faculty Research Award (2003), USC Viterbi School of Engineering Senior Research Award (2012), and the Best Paper Award at the IEEE International Workshop on Parallel and Distributed Scientific and Engineering Computing (2013). He is a Fellow of the American Physical Society.

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