A dual‐level state‐specific time‐dependent density‐functional theory
A dual‐level state‐specific time‐dependent density‐functional theory
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DOI：
10.1002/jcc.20871
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发表时间：
2008-06
影响因子：
3
通讯作者：
Seiken Tokura;Takeshi Sato;T. Tsuneda;T. Nakajima;K. Hirao
中科院分区：
文献类型：
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作者：
Seiken Tokura;Takeshi Sato;T. Tsuneda;T. Nakajima;K. Hirao
提出了一种高效的含时密度泛函理论(TDDFT)计算新算法。在该算法中，用于加速DFT计算的双层方法(Nakajima和Hirao，J Chem Phys2006,124,184108)与用于TDDFT的状态特定(SS)算法相结合(Chiba等人，Chem Phys Lett 2006,420,391)。采用双能级SS-TDDFT算法计算了典型小分子的激发能、叶绿素A分子的Q带、锌细菌氯-细菌素模型体系的电荷转移能和环冠烯分子的最低激发态。结果表明，与标准的TDDFT方法相比，双能级SS-TDDFT给出了正确的激发能，误差为0.2-0.3 eV，对于各种大分子的激发能，计算时间要短得多。©2007 Wiley期刊，Inc.《康普特化学》，2008
A highly efficient new algorithm for time‐dependent density‐functional theory (TDDFT) calculations is presented. In this algorithm, a dual‐level approach to speed up DFT calculations (Nakajima and Hirao, J Chem Phys 2006, 124, 184108) is combined with a state‐specific (SS) algorithm for TDDFT (Chiba et al., Chem Phys Lett 2006, 420, 391). The dual‐level SS‐TDDFT algorithm was applied to excitation energy calculations of typical small molecules, the Q bands of the chlorophyll A molecule, the charge‐transfer energy of the zincbacteriochlorin–bacteriochlorin model system, and the lowest‐lying excitation of the circumcoronene molecule. As a result, it was found that the dual‐level SS‐TDDFT gave correct excitation energies with errors of 0.2–0.3 eV from the standard TDDFT approach, with much lower CPU times for various types of excitation energies of large‐scale molecules. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008