Jacek Jakowski, Bilel Hadri, Steven J. Stuart, Predrag Krstic, Stephan Irle, Dulma Nugawela, Sophya Garashchuk. Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials. In Craig Stewart, editor, Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment - Bridging from the eXtreme to the campus and beyond, XSEDE '12, Chicago, Illinois, USA, July 16-20, 2012. ACM, 2012. [doi]
Abstract is missing.