三维C60聚合物的GPU加速大规模量子分子动力学模拟
GPU-accelerated large-scale quantum molecular dynamics simulation of 3-dimensional C60 polymers
摘要：
采用线性标度紧束缚分子动力学（TBMD）方法，以图形处理器（GPU）作为矩阵-矩阵乘法的计算加速器，模拟了C60分子晶体在高温高压下的聚合反应.测试了两组紧密结合参数。
英文摘要：
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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