用重整化激子方法计算分子聚集体的激发态
Calculating excited states of molecular aggregates by the renormalized excitonic method
摘要：
本文将新近发展起来的从头算重正化激子方法（REM）推广到含时密度泛函理论（TDDFT）中，应用于各种分子聚集体的激发能计算。所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以及具有极性和非极性溶质的一般水性系统。基组因子以及交换相关泛函的影响也进行了研究。结果表明，选择合适的基组和交换相关泛函，REM-TDDFT方法能够以经济的计算代价，较好地描述分子聚集体体系中最低电子激发态的激发能和激发面积.结果表明，REM-TDDFT的激发能与标准TDDFT的偏差小于0.1eV，计算时间可减少一个数量级。
英文摘要：
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 and the general aqueous systems with polar and non-polar 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's 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.
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