Adiabatic/nonadiabatic state-to-state reactive scattering dynamics implemented on graphics processing units.
Adiabatic/nonadiabatic state-to-state reactive scattering dynamics implemented on graphics processing units.
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DOI：
10.1021/jp400102r
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发表时间：
2013-09
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影响因子：
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通讯作者：
Pei-Yu Zhang;Keli Han
中科院分区：
文献类型：
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作者：
Pei-Yu Zhang;Keli Han
针对原子-硅藻状态到状态的反应散射过程，开发了一种高效的图形处理单元（gpu）版本的时变波包代码。在中央处理器（CPU）上制备初始波包后，采用分裂算子方法在gpu上完全计算波包的传播。在哈密顿量的旋转部分引入了一种额外的分裂算子方法，以减少gpu的通信，同时又不损失状态到状态信息的准确性。对程序进行了测试，计算了总角动量J = 0时O((3)P,(1)D) + H2非绝热三重单重态跃迁的H + H2反应微分截面和状态分辨反应概率。通过比较一个GPU、两个GPU的精确旋转算子并行计算和两个GPU版本的近似旋转算子并行计算与CPU串行计算的全局加速分别为22.11、38.80和44.80。
An efficient graphics processing units (GPUs) version of time-dependent wavepacket code is developed for the atom-diatom state-to-state reactive scattering processes. The propagation of the wavepacket is entirely calculated on GPUs employing the split-operator method after preparation of the initial wavepacket on the central processing unit (CPU). An additional split-operator method is introduced in the rotational part of the Hamiltonian to decrease communication of GPUs without losing accuracy of state-to-state information. The code is tested to calculate the differential cross sections of H + H2 reaction and state-resolved reaction probabilities of nonadiabatic triplet-singlet transitions of O((3)P,(1)D) + H2 for the total angular momentum J = 0. The global speedups of 22.11, 38.80, and 44.80 are found comparing the parallel computation of one GPU, two GPUs by exact rotational operator, and two GPU versions by an approximate rotational operator with serial computation of the CPU, respectively.