用GPU计算石墨烯纳米带中的电子量子输运
Computation of electron quantum transport in graphene nanoribbons using GPU
摘要：
研究了量子电子输运模拟在图形处理器（GPU）上的性能潜力。使用实际尺寸的石墨烯带作为一个例子，它示出了GPU提供显着的速度相比，中央处理单元作为带的横向尺寸的增长。采用递归格林函数算法，并讨论了在GPU上的实现细节。研究发现，由于在接近石墨烯电中性点的能量下进行单精度浮点运算，计算出的电导会累积显着的数值误差。
英文摘要：
The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison to central processing units as the transverse dimension of the ribbon grows. The recursive Green's function algorithm is employed and implementation details on GPUs are discussed. Calculated conductances were found to accumulate significant numerical error due to single-precision floating-point arithmetic at energies close to the charge neutrality point of the graphene.
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