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  5. The Global Switching Method for Nonadiabatic Molecular Dynamic Simulations and its Applications

The Global Switching Method for Nonadiabatic Molecular Dynamic Simulations and its Applications

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：yeyayuqiya
【摘 要】
：
　　Newly developed global switching algorithm that does not require calculation of nonadiabatic coupling vector reduces computational cost significantly.Howeve
【作 者】
：
Chaoyuan Zhu 
【机 构】
：
NationalChiao-TungUniversity,1001,Ta-HsuehRd.,Hsinchu,Taiwan300SouthChinaNormalUniversity,Guangzhou5
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年6期
【关键词】
：
Nonadiabatic transitions molecular dynamics conical intersections nthe-fly traje 
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论文部分内容阅读
　　Newly developed global switching algorithm that does not require calculation of nonadiabatic coupling vector reduces computational cost significantly.However,there is a lack of extensive checking its accuracy for this simplest nonadiabatic molecular dynamic method in comparison with conventional Tullys fewest switches.
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