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

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

2009-10-23

arxiv.org/abs/0910.4497v1

J. Phys.: Conf. Ser. 215,012119 (2010)

Physics

Condensed Matter

Materials Science

6 pages, 5 figures

Scientific paper

10.1088/1742-6596/215/1/012119

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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