光腔中分子间相互作用的从头算QED研究
Intermolecular interactions in optical cavities: an ab initio QED study
摘要：
与共价键相比，分子间键较弱，但它们足以影响大分子系统的性质。在这项工作中，我们研究如何强的光-物质耦合内的光学腔可以修改这些分子间力。我们进行了详细的比较，目前可用的从头算电子光子方法。腔体内的电磁场可以调制弱束缚复合物的基态性质。控制场极化，相互作用可以稳定或不稳定，电子密度，偶极矩和极化率可以改变。我们证明了电子-光子关联是描述强光-物质耦合中分子间相互作用的基础。本工作提出光学腔作为一种新的工具来操纵和控制分子和材料的基态性质、溶剂效应和分子间相互作用。
英文摘要：
Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to influence the properties of large molecular systems. In this work, we investigate how strong light-matter coupling inside an optical cavity can modify these intermolecular forces. We perform a detailed comparison between currently available ab initio electron-photon methodologies. The electromagnetic field inside the cavity can modulate the ground state properties of weakly bound complexes. Controlling the field polarization, the interactions can be stabilized or destabilized, and electron densities, dipole moments, and polarizabilities can be altered. We demonstrate that electron-photon correlation is fundamental to describe intermolecular interactions in strong light-matter coupling. This work proposes optical cavities as a novel tool to manipulate and control ground state properties, solvent effects, and intermolecular interactions for molecules and materials.
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