QED Chemistry for Real Systems (QEDChem)

近年来，化学和量子光学之间的界面研究激增，现在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实现光-物质耦合。在这种制度下，系统的原始成分失去了它们的个体身份，形成了具有新特征的混合准粒子。这些具有混合轻物质特征的杂化态可以显著改变化学景观。量子电动力学（QED）化学是在光学高Q腔中进行化学反应的一个新领域，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）和腔玻恩-奥本海默（CBO）近似的真实的系统的能力。我们将开发一个实用的计算方案，用于强光-物质耦合下化学反应的从头计算描述，这一行动的成果将为此类系统的从头计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开创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.