London dispersion (LD) forces are ubiquitous in chemistry, playing a pivotal role in a wide range of chemical processes. For example, they influence the structure of molecular crystals, the selectivity of organocatalytic transformations, and the formation of biomolecular assemblies. Harnessing these forces for chemical applications requires consistent quantification of the LD energy across a broad and diverse spectrum of chemical scenarios. Despite the great progress made in recent years in the development of experimental strategies for LD quantification, quantum chemical methods remain one of the most useful tools in the hand of chemists for the study of these weak interactions. Unfortunately, the accurate quantification of LD effects in complex systems poses many challenges for electronic structure theories. One of the problems stems from the fact that LD forces originate from long-range electronic dynamic correlation, and hence, their rigorous description requires the use of complex, highly correlated wave function-based methods. These methods typically feature a steep scaling with the system size, limiting their applicability to small model systems. Another core challenge lies in disentangling short-range from long-range dynamic correlation, which from a rigorous quantum mechanical perspective is not possible.

中文翻译：

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伦敦色散效应的局部能量分解分析：从简单模型二聚体到复杂生物分子组装体

伦敦色散 (LD) 力在化学中无处不在，在多种化学过程中发挥着关键作用。例如，它们影响分子晶体的结构、有机催化转化的选择性以及生物分子组装体的形成。利用这些力进行化学应用需要在广泛且多样化的化学场景中对 LD 能量进行一致的量化。尽管近年来在LD定量实验策略的开发方面取得了巨大进展，但量子化学方法仍然是化学家手中研究这些弱相互作用的最有用的工具之一。不幸的是，复杂系统中LD效应的精确量化给电子结构理论带来了许多挑战。问题之一源于LD力源自远程电子动态相关性，因此，它们的严格描述需要使用复杂的、高度相关的基于波函数的方法。这些方法通常具有随系统尺寸急剧变化的特点，限制了它们对小型模型系统的适用性。另一个核心挑战在于将短程动态相关性与远程动态相关性分开，从严格的量子力学角度来看，这是不可能的。