GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers
Computational Astrophysics Laboratory, RIKEN 2-1 Hirosawa, Wako, Saitama 351-0198, Japan
Toshiaki Iitaka 2010 J. Phys.: Conf. Ser. 215 012119
@conference{iitaka2010gpu,
title={GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers},
author={Iitaka, T.},
booktitle={Journal of Physics: Conference Series},
volume={215},
pages={012119},
year={2010},
organization={IOP Publishing}
}
Polymerization of C60 molecular crystal under high pressure and high temperature is simulated by using linear scaling tight binding molecular dynamics (TBMD) with Graphic Processing Unit (GPU) as a computational accelerator for matrix-matrix multiplication. Two sets of tight binding parameters were tested.
October 28, 2010 by hgpu
