Paul Scherrer Institute Switzerland, CH-5232 Villigen, Switzerland.
J Phys Condens Matter. 2010 Sep 29;22(38):384208. doi: 10.1088/0953-8984/22/38/384208. Epub 2010 Sep 7.
Time dependent density function theory (TDDFT) has been implemented in the program DMol(3), a local atomic orbital implementation of DFT. Scaling and computation times for typical TDDFT calculations are comparable to DFT-SCF calculations. The implementation is fully parallel. Three applications are presented to show what quantitative and qualitative effects can be predicted by the present implementation. These include atomic multiplets of Ti(4+), UV-vis spectra of aromatic organic molecules, and a mapping versus the reaction coordinate of the excited state potential energy surfaces of the nitroprusside ion (Fe(CN)(5)NO)(-2).
时间相关密度泛函理论（TDDFT）已在 DMol(3)程序中实现，这是一个基于局域原子轨道的密度泛函理论实现。典型 TDDFT 计算的缩放和计算时间与 DFT-SCF 计算相当。该实现是完全并行的。本文介绍了三个应用实例，以展示当前实现可以预测哪些定量和定性的效应。这些应用包括 Ti(4+)的原子多重态、芳香族有机分子的紫外-可见光谱，以及硝基亚铁氰化物离子（Fe(CN)(5)NO）(-2)的激发态势能面在反应坐标上的映射。
