| GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers (2009) | |||||||||
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.. Comment: 6 pages, 5 figures | |||||||||
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