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
刊名JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2015-04-01
卷号11期号:4页码:1360-1374
英文摘要

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).

WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
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记录号WOS:000353176500003
内容类型期刊论文
源URL[http://ir.qibebt.ac.cn/handle/337004/6454]  
专题青岛生物能源与过程研究所_仿真模拟团队
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.
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