Magneto-optical response of molecules and solids from time-dependent density functional theory (TDDFT) using Octopus code

The input and output data of Octopus code (octopus-code.org) for calculations of magneto-optical response in the framework of time-dependent density functional theory (TDDFT). The formalism for extended systems presented in paper arXiv:1806.09886 is tested. Molecules in a large simulation box, adenine and cyclopropane, and solids, bulk silicon and monolayer boron nitride, are considered. For the molecules, the calculations in the standard formalism for finite systems using the position operator are also performed for comparison.

本数据集收录了八爪鱼代码（octopus-code.org）的输入与输出数据，旨在于时间相关密度泛函理论（TDDFT）框架内对磁光响应进行计算。论文arXiv:1806.09886中提出的扩展系统形式化方法亦经过验证。考虑了大型模拟盒子内的分子，包括腺嘌呤和环丙烷，以及固体材料，包括体硅和单层氮化硼。对于分子系统，亦执行了使用位置算符的标准有限系统形式化计算，以供对比。