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

Toshiaki Iitaka

doi:10.1088/1742-6596/215/1/012119

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arXiv · 0910.4497

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

Toshiaki Iitaka

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Abstract

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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Toshiaki Iitaka. 2009-10-23. GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers. https://doi.org/10.1088/1742-6596/215/1/012119

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