QED Chemistry for Real Systems (QEDChem)

近年来，化学与量子光学界面的研究蓬勃发展，为化学反应的催化开辟了一条新的途径。实验学家现在能够在强耦合状态下常规地实现光-物质耦合。在这种状态下，系统的原始组成部分失去了个体身份，形成了具有新颖性的混合准粒子。这些具有混合光物质特征的杂化态可以极大地改变化学景观。在量子电动力学（QED）化学这一新领域中，化学反应在光学高q腔中进行。通过这项研究奖学金，我们将把最近引入的强光-物质耦合系统的第一性原理方法变为现实。我们将展示量子电动力学密度泛函理论（QEDFT）和腔Born-Oppenheimer （CBO）近似在实际系统中的能力。我们将开发一种实用的计算方案，用于描述强光-物质耦合下的化学反应。这一行动的结果将为这类系统的从头算研究开辟一个新的研究领域，通过为光学腔中化学反应的突破性预测提供计算工具，将QED化学领域推向一个新的水平。

In recent years, research at the interface between chemistry and quantum optics has surged and now opens a new avenue for catalysis of chemical reactions. Experimentalists are now able to routinely realize light-matter coupling in the strong-coupling regime. In this regime, the original constituents of the system loose their individual identity and form hybrid quasi-particles of novel character. These hybridized states with mixed light-matter character can dramatically change the chemical landscape. In this new field, quantum electrodynamical (QED) chemistry, chemical reactions are performed in optical high-Q cavities.With this Research Fellowship, we will bring recently introduced first principle methods for strong light-matter coupled systems into reality. We will demonstrate the capabilities of quantum-electrodynamical density functional theory (QEDFT) and cavity Born-Oppenheimer (CBO) approximation for real systems. We will develop a practical computational scheme for the ab-initio description of chemical reactions under strong light-matter coupling.The outcome of this action will open a new research field for ab-initio studies of such systems to push the field of QED chemistry to a new level by providing the computational tool for groundbreaking predictions for chemical reactions in optical cavities.