Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory

doi:10.1021/acs.jpcc.9b10335

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	Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory
	X. W. Sheng,H. J. Zhu,K. Yin,J. C. Chen,J. Wang,C. R. Wang,J. F. Shao and F. Chen
	2020
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	124 期号:8 页码:4693-4700
摘要	Investigations of the ground and excited states absorption are very important for the development of advanced optical limiters. Linear response time-dependent density-functional theory (LR-TDDFT) has become popular for calculating absorption spectra of molecules in their ground state. However, calculation for the excited state turns out to be much more complicated. In the present paper, it is shown that the transition dipole moments between two excited states can be well estimated based on auxiliary excited-state wavefunctions extracted from the LR-TDDFT calculation. For application, the absorption spectra in zinc phthalocyanine (ZnPc), distyrylbenzene (DSB), and 3-methylthiophenes heptamer (3MT heptamer) are investigated in detail along with different density functional models, and results are compared with experimental data and other theoretical methods. The computational cost of the present method is much cheaper than other theoretical methods, such as quadratic response TDDFT.
DOI	10.1021/acs.jpcc.9b10335
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收录类别	SCI ; EI
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/64505
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	X. W. Sheng,H. J. Zhu,K. Yin,J. C. Chen,J. Wang,C. R. Wang,J. F. Shao and F. Chen. Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory[J]. Journal of Physical Chemistry C,2020,124(8):4693-4700.
APA	X. W. Sheng,H. J. Zhu,K. Yin,J. C. Chen,J. Wang,C. R. Wang,J. F. Shao and F. Chen.(2020).Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory.Journal of Physical Chemistry C,124(8),4693-4700.
MLA	X. W. Sheng,H. J. Zhu,K. Yin,J. C. Chen,J. Wang,C. R. Wang,J. F. Shao and F. Chen."Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory".Journal of Physical Chemistry C 124.8(2020):4693-4700.

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