Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals
Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals
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DOI：
10.1016/s0009-2614(02)01053-9
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发表时间：
2002-08-13
影响因子：
2.8
通讯作者：
Olbrich, G
中科院分区：
文献类型：
--
作者：
Neese, F;Olbrich, G
一个实施的含时密度泛函理论在各种变体的报告。使用是由分辨率的身份（RI）近似为“纯”和混合密度泛函。三指数排斥积分的MO基础的转换导致显着的计算节省（因子2-4）的情况下，混合泛函，但没有竞争力的情况下，纯泛函AO直接算法。由RI近似引入的计算跃迁能的误差可以忽略不计。
An implementation of time-dependent density functional theory in various variants is reported. Use is made of the resolution of the identity (RI) approximation for both 'pure' and hybrid density functionals. The transformation of the three-index repulsion integrals to the MO basis leads to significant computational savings (factor 2-4) in the case of hybrid functionals but is not competitive with AO direct algorithms in the case of pure functionals. The error introduced by the RI approximation on the computed transition energies is negligible (