Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method Delta SCF Quasi-Adiabatic States

	Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method Delta SCF Quasi-Adiabatic States
	Liu, Junzi 1; Zhang, Yong 2; Bao, Peng 1; Yi, Yuanping 1
刊名	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
	2017-02-01
卷号	13 期号:2 页码:843-851
英文摘要	Electronic couplings of charge-transfer states with the ground state and localized excited states at the donor/acceptor interface are crucial parameters for controlling the dynamics of exciton dissociation and charge recombination processes in organic solar cells. Here we propose a quasi-adiabatic state approach to evaluate electronic couplings through combining maximum occupation method (mom)-Delta SCF and state diabatization schemes. Compared with time-dependent density functional theory (TDDFT) using global hybrid functional, mom-Delta SCF is superior to estimate the excitation energies of charge-transfer states; moreover it can also provide good excited electronic state for property calculation. Our approach is hence reliable to evaluate electronic couplings for excited state electron transfer processes, which is demonstrated by calculations on a typical organic photovoltaic system, oligothiophene/perylenediimide complex.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/38237]
专题	化学研究所_高分子物理与化学实验室
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China 2.Synfuels China, Beijing 101407, Peoples R China
推荐引用方式 GB/T 7714	Liu, Junzi,Zhang, Yong,Bao, Peng,et al. Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method Delta SCF Quasi-Adiabatic States[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2017,13(2):843-851.
APA	Liu, Junzi,Zhang, Yong,Bao, Peng,&Yi, Yuanping.(2017).Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method Delta SCF Quasi-Adiabatic States.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,13(2),843-851.
MLA	Liu, Junzi,et al."Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method Delta SCF Quasi-Adiabatic States".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13.2(2017):843-851.