Van-der-Waals effects on dynamics and THz spectroscopy of HIOS (A10*)

共轭有机分子与无机底物的结合主要是由范德华(VDW)相互作用驱动的。这些VDW相互作用必须用基于系统量子力学描述的多体方法自洽地处理。我们将系统地研究自洽多体VDW相互作用在HIO中的作用。我们将开发、实现和应用自洽DFT+MBD方法来研究HIO层级的静态和随时间变化的现象。这些结果将通过实验项目与线性和非线性太赫兹光谱进行比较。与其他理论项目的密切交流将为高级别国际组织中的VDW相互作用提供可靠的基准。

The binding between conjugated organic molecules and inorganic substrates is mainly driven by van-der-Waals (vdW) interactions. These vdW interactions must be treated self-consistently by many-body methods based on a quantum-mechanical description of the system. We will systematically study the role of self-consistent many-body vdW interactions in HIOS. We will develop, implement, and apply the self-consistent DFT+MBD method to study static and time-dependent phenomena for a hierarchy of HIOS. These results will be compared with linear and non-linear THz spectroscopy by the experimental projects. Close exchange with other theory projects will provide access to reliable benchmarks for vdW interactions in HIOS.