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5. ab-initio kinetic Monte Carlo simulation of ZGB model:New methods for overcoming the low-barrier dif

ab-initio kinetic Monte Carlo simulation of ZGB model:New methods for overcoming the low-barrier dif

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：lyx2597758

【摘 要】

：

In stochastic simulations,a persistent low barrier can significantly decrease the total accessible simulation time which makes it almost impossible to get the reasonable simulation results.

【作 者】

：

Zheng-Jiang Shao Xiao-Ming Cao P.Hu 

【机 构】

：

Laboratories for the advanced Materials,Centre for Computational Chemistry and Research Institute of

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

kinetic Monte Carlo CO oxidation time-scale problem 

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　　In stochastic simulations,a persistent low barrier can significantly decrease the total accessible simulation time which makes it almost impossible to get the reasonable simulation results.

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