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Ryan Stocks1, Elise Palethorpe1, Giuseppe M J Barca1
1School of Computing, Australian National University, Canberra, ACT 2601, Australia.
这项研究引入了一种新的GPU加速算法,用于计算分析能量梯度,使用识别分辨率的Møller-Plesset扰动理论 (RI-MP2). 这种方法显著减少了计算时间,并通过分子碎片化有利地扩展.
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