Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions
Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions
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DOI：
10.1016/s0009-2614(96)01343-7
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发表时间：
1997-01-24
影响因子：
2.8
通讯作者：
Ahlrichs, R
中科院分区：
文献类型：
--
作者：
Bauernschmitt, R;Haser, M;Ahlrichs, R
我们演示了在含时密度泛函(TDDFT)计算中使用辅助基组展开来处理库仑型矩阵元。在绝热近似下，用TDDFT格式计算激发能。通过对库仑矩阵元的近似处理和精确处理所得到的结果的比较表明，对于价态和低激发态的激发能的误差可以毫无问题地减小到0.02 eV以下。计算时间大大减少。
We demonstrate the use of an auxiliary basis set expansion for the treatment of Coulomb type matrix elements in time-dependent density functional (TDDFT) calculations. The TDDFT scheme is used for the calculation of excitation energies within the adiabatic approximation. Comparison between results obtained by approximate and exact treatments of the Coulomb matrix elements shows that the errors for the excitation energies of the valence and low-lying Rydberg states can be reduced to less than 0.02 eV without problems. Computation times are considerably reduced.