Time-dependent density functional theory within the Tamm-Dancoff approximation
Time-dependent density functional theory within the Tamm-Dancoff approximation
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DOI：
10.1016/s0009-2614(99)01149-5
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发表时间：
1999-12-03
影响因子：
2.8
通讯作者：
Head-Gordon, M
中科院分区：
文献类型：
--
作者：
Hirata, S;Head-Gordon, M
提出并实现了一种计算分子激发态的简单方法，即含时密度泛函理论的Tamm-Dancoff近似。当使用相同的交换相关泛函时，这种方法产生的激发能为几个闭壳和开壳分子，这些分子基本上具有与从含时密度泛函理论本身获得的那些分子相同的质量。(C)1999 Elsevier Science B. V.保留所有权利。
A computationally simple method for molecular excited states, namely, the Tamm-Dancoff approximation to time-dependent density functional theory, is proposed and implemented. This method yields excitation energies for several closed-and open-shell molecules that are essentially of the same quality as those obtained from time-dependent density functional theory itself, when the same exchange-correlation functional is used. (C) 1999 Elsevier Science B.V. All rights reserved.