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

Toshiaki Iitaka

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

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

Materials Science 2010-05-06 v1 Computational Physics

Authors: 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.

Keywords

graphics processing unit computing computational simulation molecular dynamics simulations

Cite

@article{arxiv.0910.4497,
  title  = {GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers},
  author = {Toshiaki Iitaka},
  journal= {arXiv preprint arXiv:0910.4497},
  year   = {2010}
}

Comments

6 pages, 5 figures

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