标题:A fast hybrid method for constructing multidimensional potential energy surfaces from ab initio calculations
作者:Huan Chen Zhai;Dong Dong Zhu;Shi Ying Lin;
作者机构:[Huan Chen Zhai;Dong Dong Zhu;Shi Ying Lin]School of physics,Shandong University
会议名称:中国化学会第十二届全国量子化学会议
来源:中国化学会第十二届全国量子化学会议论文摘要集
出版年:2014
关键词:RKHS;PES;A fast hybrid method for constructing multidimensional potential energy surfaces from ab initio calculations;
摘要:A new hybrid interpolation method for constructing smooth potential energy surfaces(PESs)from ab initio data is proposed.By successively performing Reproducing Kernel Hilbert Space(RKHS)interpolation and cubic spline interpolation,this method efficiently yields globally accurate potential energy sur...
资源类型:会议论文
原文链接:http://kns.cnki.net/kns/detail/detail.aspx?FileName=ZGHY201406001651&DbName=CPFD2015
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