QIBEBT-IR  > 蛋白质设计研究组
An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
Du, Likai1,2,3; Lan, Zhenggang1,2,3
2015-04-01
发表期刊JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷号11期号:4页码:1360-1374
摘要

Nonadiabatic dynamics simulations have rapidly become an indispensable tool for understanding ultrafast photochemical processes in complex systems. Here, we present our recently developed on-the-fly nonadiabatic dynamics package, JADE, which allows researchers to perform nonadiabatic excited-state dynamics simulations of polyatomic systems at an all-atomic level. The nonadiabatic dynamics is based on Tullys surface-hopping approach. Currently, several electronic structure methods (CIS, TDHF, TDDFT(RPA/TDA), and ADC(2)) are supported, especially TDDFT, aiming at performing nonadiabatic dynamics on medium- to large-sized molecules. The JADE package has been interfaced with several quantum chemistry codes, including Turbomole, Gaussian, and Gamess (US). To consider environmental effects, the Langevin dynamics was introduced as an easy-to-use scheme into the standard surface-hopping dynamics. The JADE package is mainly written in Fortran for greater numerical performance and Python for flexible interface construction, with the intent of providing open-source, easy-to-use, well-modularized, and intuitive software in the field of simulations of photochemical and photophysical processes. To illustrate the possible applications of the JADE package, we present a few applications of excited-state dynamics for various polyatomic systems, such as the methaniminium cation, fullerene (C-20), p-dimethylaminobenzonitrile (DMABN) and its primary amino derivative aminobenzonitrile (ABN), and 10-hydroxybenzo[h]quinoline (10-HBQ).

文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1021/ct501106d
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; INTRAMOLECULAR PROTON-TRANSFER ; EXCITED-STATE DYNAMICS ; SELF-CONSISTENT-FIELD ; INITIAL-VALUE REPRESENTATION ; POTENTIAL-ENERGY SURFACES ; BORN-OPPENHEIMER TRAJECTORIES ; 2ND-ORDER PERTURBATION-THEORY ; NONCOLLINEAR SPIN-FLIP ; MOTION COUPLED-CLUSTER
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000353176500003
引用统计
文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/6454
专题蛋白质设计研究组
作者单位1.Chinese Acad Sci, Key Lab Biobased Mat, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China
推荐引用方式
GB/T 7714
Du, Likai,Lan, Zhenggang. An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2015,11(4):1360-1374.
APA Du, Likai,&Lan, Zhenggang.(2015).An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,11(4),1360-1374.
MLA Du, Likai,et al."An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 11.4(2015):1360-1374.
条目包含的文件 下载所有文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
An On-the-Fly Surfac(671KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 下载
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Du, Likai]的文章
[Lan, Zhenggang]的文章
百度学术
百度学术中相似的文章
[Du, Likai]的文章
[Lan, Zhenggang]的文章
必应学术
必应学术中相似的文章
[Du, Likai]的文章
[Lan, Zhenggang]的文章
相关权益政策
暂无数据
收藏/分享
文件名: An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems Implementation and Applications.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。