Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.
Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.
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DOI：
10.1063/1.4802059
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发表时间：
2013-04
期刊：
影响因子：
--
通讯作者：
R. Welsch;U. Manthe
中科院分区：
文献类型：
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作者：
R. Welsch;U. Manthe
提出了一种利用图形处理单元（gpu）快速求出Shepard插值势能面（PESs）的方法。在ZFWCZ PES [Y]上的标题反应获得了几个数量级的加速。周伯杰，傅伯杰，王振华，张德华，张德华。物理学报，34(4):644 - 644。采用量子跃迁态概念和多层多构型时变哈特里方法计算了热速率常数。将ZFWCZ PES的计算结果与其它从头算PES得到的速率常数进行了比较，并讨论了存在的问题。提出了修订后的PES。修正后的热速率常数表明，准确描述过渡态周围的非调和性是至关重要的。
A strategy for the fast evaluation of Shepard interpolated potential energy surfaces (PESs) utilizing graphics processing units (GPUs) is presented. Speed ups of several orders of magnitude are gained for the title reaction on the ZFWCZ PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)]. Thermal rate constants are calculated employing the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach. Results for the ZFWCZ PES are compared to rate constants obtained for other ab initio PESs and problems are discussed. A revised PES is presented. Thermal rate constants obtained for the revised PES indicate that an accurate description of the anharmonicity around the transition state is crucial.