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GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers

Toshiaki Iitaka
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}

}

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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.
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