HYBRIDIS: Dispersion forces in media — A hybrid approach combining macroscopic quantumelectrodynamics with microscopic density functional theory

色散力是可极化分子系统之间普遍存在的有效电磁相互作用。它们传统上由两个非常不同的科学团体从看似不相容的观点进行研究：物理化学描绘了一幅微观图像，其中这些力是构成分子系统的带电粒子之间的长程相互作用。从宏观、量子光学的角度来看，伦敦色散力是在连续背景介质和物体影响下分子多极子间全量子电动力学相互作用的短程、非延迟极限。通过这个跨学科的项目，我们打算将宏观量子电动力学和密度泛函理论的互补优势联合收割机结合到一个强大而有效的多尺度框架中，用于研究A.可调背景介质和B。电介质和金属表面。为了允许一系列实验相关的系统，带电或激发的分子系统以及表面电荷的影响也将被考虑。新的混合理论将联合收割机的知识和技术，从物理化学和量子光学到一个连贯的整体：模型假设的宏观量子电动力学的方法将得到支持的结果从密度泛函模拟和相反，有效的量子电动力学色散势将进入密度泛函研究的分子系综。所提出的框架将能够描述的配置，如带电表面上的多层分子系综或分子内部或表面上的纳米液滴在现实条件下的相互作用。它将允许激发，背景介质和表面上的分散力诱导的集体动力学的分子系综的综合影响的系统研究，从而铺平了道路，走向新的化学设计原则。这些结果将对物理化学、胶体物理学和细胞生物学等不同领域产生直接影响。

Dispersion forces are ubiquitous effective electromagnetic interactions between polarisable molecular systems. They have traditionally been studied by two very different scientific communities from seemingly incompatible points of view: Physical chemistry has painted a microscopic picture where these forces are a long-range interaction between the charged particles constituting the molecular systems. From the macroscopic, quantum optics perspective, the London dispersion force is the short-range, non-retarded limit of the full quantum electrodynamical interaction between molecular multipoles under the influence of continuous background media and bodies. With this interdisciplinary project, we intend to combine the complementary strengths of macroscopic quantum electrodynamics and density functional theory into a powerful and efficient multi-scale framework for studying dispersion interactions of molecular ensembles under the influence of A. Polarisable background media and B. Dielectric and metallic surfaces. To allow for a range of experimentally relevant systems, the impact of charged or excited molecular systems as well as surface charges will also be considered. The new hybrid theory will combine knowledge and techniques from physical chemistry and quantum optics into a coherent whole: model assumptions of the macroscopic quantum electrodynamics approach will be underpinned with results from density functional simulations and conversely, effective quantum electrodynamics dispersion potentials will feed into density-functional studies of molecular ensembles. The proposed framework will be able to describe configurations such as multilayer molecular ensembles on charged surfaces or molecular interactions inside or on the surface of nano-droplets under realistic conditions. It will allow for a systematic study of the combined impact of excitations, background media and surfaces on the dispersion-force induced collective dynamics of molecular ensembles and hence pave the way towards new chemical design principles. The results will have an immediate impact on fields as diverse as physical chemistry, colloid physics and cell biology.