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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calculating excited states of molecular aggregates by the renormalized excitonic method
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Calculating excited states of molecular aggregates by the renormalized excitonic method

机译：用归一化激子方法计算分子聚集体的激发态

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摘要

In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory (TDDFT). Tested molecular aggregate systems include one-dimensional hydrogen-bonded water chains, ring crystals with π-π stacking or van der Waals interactions, two dimensional benzene aggregates and the general aqueous systems with polar and nonpolar solutes. The basis set factor as well as the effect of the exchange-correlation functionals are also investigated. The results indicate that the REM-TDDFT method with suitable basis set and exchange-correlation functionals can give good descriptions of excitation energies and excitation area for lowest electronic excitations in the molecular aggregate systems with economic computational costs. It is shown that the deviations of REM-TDDFT excitation energies from those by standard TDDFT are much less than 0.1 eV and the computational time can be reduced by one order.
机译：在本文中，我们通过将REM扩展到随时间变化的密度泛函理论（TDDFT），将最近开发的从头开始的归一化激子方法（REM）应用于各种分子聚集体的激发能计算。测试的分子聚集体系统包括一维氢键水链，具有π-π堆积或范德华相互作用的环状晶体，二维苯聚集体以及具有极性和非极性溶质的一般水性系统。还研究了基本设置因子以及交换相关功能的影响。结果表明，具有适当基集和交换相关函数的REM-TDDFT方法可以很好地描述分子聚集体系统中最低电子激发的激发能和激发面积，并且具有经济的计算成本。结果表明，REM-TDDFT励磁能量与标准TDDFT励磁能量的偏差远小于0.1 eV，计算时间可减少一阶。

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