Analytical derivative techniques for TDDFT excited-state properties: Theory and application

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	Analytical derivative techniques for TDDFT excited-state properties: Theory and application
	Chen DanPing ; Liu Jie ; Ma HuiLi ; Zeng Qiao ; Liang WanZhen ; Liu J(刘婕) ; Liang WZ(梁万珍)
刊名	http://dx.doi.org/10.1007/s11426-013-5006-6
	2014
关键词	DENSITY-FUNCTIONAL THEORY TAMM-DANCOFF APPROXIMATION POTENTIAL-ENERGY SURFACES TIME-DEPENDENT APPROACH COUPLED-CLUSTER METHOD MANY-BODY METHODS 2ND DERIVATIVES GEOMETRY OPTIMIZATIONS QUANTUM-CHEMISTRY LARGE MOLECULES
英文摘要	National Natural Science Foundation of China [21073168, 21290193]; National Basic Research Program of China [2011CB808501]; We review our recent work on the methodology development of the excited-state properties for the molecules in vacuum and liquid solution. The general algorithms of analytical energy derivatives for the specific properties such as the first and second geometrical derivatives and IR/Raman intensities are demonstrated in the framework of the time-dependent density functional theory (TDDFT). The performance of the analytical approaches on the calculation of excited-state energy Hessian has also been shown. It is found that the analytical approaches are superior to the finite-difference method on the computational accuracy and efficiency. The computational cost for a TDDFT excited-state Hessian calculation is only 2-3 times as that for the DFT ground-state Hessian calculation. With the low computational complexity of the developed analytical approaches, it becomes feasible to realize the large-scale numerical calculations on the excited-state vibrational frequencies, vibrational spectroscopies and the electronic-structure parameters which enter the spectrum calculations of electronic absorption and emission, and resonance Raman spectroscopies for medium-to large-sized systems.
语种	英语
出版者	SCIENCE PRESS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89499]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chen DanPing,Liu Jie,Ma HuiLi,et al. Analytical derivative techniques for TDDFT excited-state properties: Theory and application[J]. http://dx.doi.org/10.1007/s11426-013-5006-6,2014.
APA	Chen DanPing.,Liu Jie.,Ma HuiLi.,Zeng Qiao.,Liang WanZhen.,...&梁万珍.(2014).Analytical derivative techniques for TDDFT excited-state properties: Theory and application.http://dx.doi.org/10.1007/s11426-013-5006-6.
MLA	Chen DanPing,et al."Analytical derivative techniques for TDDFT excited-state properties: Theory and application".http://dx.doi.org/10.1007/s11426-013-5006-6 (2014).