QIBEBT-IR  > 先进材料理论与模拟团队(过去)
Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping
Li, Xusong1,2,3,4; Xie, Yu1; Hu, Deping1,3; Lan, Zhenggang1,2,3
2017-10-01
Source PublicationJOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume13Issue:10Pages:4611-4623
AbstractOn-the-fly trajectory-based nonadiabatic dynamics simulation has become an important approach to study ultrafast photochemical and photophysical processes in recent years. Because a large number of trajectories are generated from the dynamics simulation of polyatomic molecular systems with many degrees of freedom, the analysis of simulation results often suffers from the large amount of high-dimensional data. It is very challenging but meaningful to find dominating active coordinates from very complicated molecular motions. Dimensionality reduction techniques provide ideal tools to realize this purpose. We apply two dimensionality reduction approaches (classical multidimensional scaling and isometric feature mapping) to analyze the results of the on-the-fly surface-hopping nonadiabatic dynamics simulation. Two representative model systems, CH2NH2+ and the phytochromobilin chromophore model, are chosen to examine the performance of these dimensionality reduction approaches. The results show that these approaches are very promising, because they can extract the major molecular motion from complicated time-dependent molecular evolution without preknown knowledge.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/acs.jctc.7b00394
WOS KeywordFREE-ENERGY LANDSCAPES ; RELATE 2 SETS ; MOLECULAR-DYNAMICS ; SEMIEMPIRICAL METHODS ; CONICAL INTERSECTIONS ; QUANTUM DYNAMICS ; DIFFUSION MAPS ; SKETCH-MAP ; IMPLEMENTATION ; REPRESENTATION
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
Funding OrganizationNSFC(21673266 ; Natural Science Foundation of Shandong Province(JQ201504) ; 21503248)
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000412965700002
Citation statistics
Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/9564
Collection先进材料理论与模拟团队(过去)
Affiliation1.Chinese Acad Sci, CAS Key Lab Biobased Mat, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
2.Univ Chinese Acad Sci, Sinodanish Ctr Educ & Res, Sinodanish Coll, Beijing 100049, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Tech Univ Denmark, Dept Chem, Kemitorvet 207, DK-2800 Lyngby, Denmark
Recommended Citation
GB/T 7714
Li, Xusong,Xie, Yu,Hu, Deping,et al. Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2017,13(10):4611-4623.
APA Li, Xusong,Xie, Yu,Hu, Deping,&Lan, Zhenggang.(2017).Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,13(10),4611-4623.
MLA Li, Xusong,et al."Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13.10(2017):4611-4623.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Xusong]'s Articles
[Xie, Yu]'s Articles
[Hu, Deping]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Xusong]'s Articles
[Xie, Yu]'s Articles
[Hu, Deping]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Xusong]'s Articles
[Xie, Yu]'s Articles
[Hu, Deping]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.