An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping
出版年份 2018 全文链接
标题
An efficient solution to the decoherence enhanced trivial crossing problem in surface hopping
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 10, Pages 104106
出版商
AIP Publishing
发表日期
2018-03-13
DOI
10.1063/1.5020693
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- (2012) Hua Geng et al. ADVANCED MATERIALS
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