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

查看全文 作　　者：CHEN [1,2,3]DanPing;LIU [4]Jie;MA [5]HuiLi;ZENG [1,2,3]Qiao;LIANG [1,2,3]WanZhen 高影响力作者 机构地区：[1]State Key Laboratory of Physical Chemistry of Solid Surfaces;[2]Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry;[3]Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University;[4]Hefei National Laboratory for Physical Science at Microscale, University of Science and Technology of China;[5]Department of Chemical Physics, University of Science and Technology of China高影响力机构 出　　处：《Science China Chemistry》索引2014年第57卷第1期,共10页高影响力期刊 基　　金：support from the National Natural Science Foundation of China(21073168,21290193);The National Basic Research Program of China(2011CB808501)is acknowledged 摘　　要：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. 关 键 词：MOLECULAR EXCITED-STATE properties,molecular Hessian,IR Raman intensities,the time-dependent density functional theory,analytical energy derivatives
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