title: An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.
abstract: 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 Tully's 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 (C20), p-dimethylaminobenzonitrile (DMABN) and its primary amino derivative aminobenzonitrile (ABN), and 10-hydroxybenzo[h]quinoline (10-HBQ).
authors.affiliation: Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences , Qingdao, 266101 Shandong, People's Republic of China.|University of Chinese Academy of Sciences , Beijing 100049, People's Republic of China.|The Qingdao Key Lab of Solar Energy Utilization and Energy Storage Technology, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences , Qingdao, 266101 Shandong, People's Republic of China.
authors.forename: Likai
authors.initials: L
authors.lastname: Du
authors.affiliation: Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences , Qingdao, 266101 Shandong, People's Republic of China.|University of Chinese Academy of Sciences , Beijing 100049, People's Republic of China.|The Qingdao Key Lab of Solar Energy Utilization and Energy Storage Technology, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences , Qingdao, 266101 Shandong, People's Republic of China.
authors.forename: Zhenggang
authors.initials: Z
authors.lastname: Lan
mesh_terms: D037741:Fullerenes / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D009570:Nitriles / Q000737:chemistry; D011522:Protons; D011804:Quinolines / Q000737:chemistry; D012984:Software
chemical_list: C521323:10-hydroxybenzo(h)quinoline; C115085:4-(n,n-dimethylamino)benzonitrile; D037741:Fullerenes; D009570:Nitriles; D011522:Protons; D011804:Quinolines; C014356:benzonitrile