Tight-binding approach to time-dependent density-functional response theory
Tight-binding approach to time-dependent density-functional response theory
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DOI：
10.1103/physrevb.63.085108
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发表时间：
2001-02-15
影响因子：
3.7
通讯作者：
Frauenheim, T
中科院分区：
文献类型：
--
作者：
Niehaus, TA;Suhai, S;Frauenheim, T
本文将自洽电荷密度泛函紧束缚（SCC-DFTB）方法[M. Elstner等人，Phys. Rev. B 58，7260（1998）]，其允许在依赖于时间的密度泛函响应理论（TD-DFRT）内计算有限系统的光学性质。对于一个测试集的小有机分子的低的单重态激发能的计算与第一性原理和实验结果吻合良好。这种无参数的方法的整体计算成本是非常低的，因此它使我们能够检查大型系统：我们报告成功的应用程序C-60和聚并苯系列。
In this paper we propose an extension of the self-consistent charge-density-functional tight-binding (SCC-DFTB) method [M. Elstner et al., Phys. Rev. B 58, 7260 (1998)], which allows the calculation of the optical properties of finite systems within time-dependent density-functional response theory (TD-DFRT). For a test set of small organic molecules low-lying singlet excitation energies are computed in good agreement with first-principles and experimental results. The overall computational cost of this parameter-free method is very low and thus it allows us to examine large systems: we report successful applications to C-60 and the polyacene series.