标题： 通过结构吸收势的相互作用区域解耦：一种用于可扩展时间依赖量子动力学计算的框架 显示英文标题

标题： Interaction-Region Decoupling through Structured Absorbing Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics Calculations

摘要： 分子反应的精确量子力学处理仍然是一个长期存在的挑战，特别是对于涉及深势阱和长寿命中间复合物的反应。 在这里，我们引入了一种相互作用区域解耦（IRD）策略，该策略结合了结构化吸收势，以动态地将相互作用区域划分为反应物和产物子空间。 IRD框架自然地与标准的TDWP传播方案相结合，并能够构建区域特定的基组，显著提高了计算效率。 对F + HD和O + OH反应的基准应用表明，这种方法在将计算成本降低两个数量级的同时实现了状态分辨的准确性。 这一策略为以前被认为难以处理的形成复杂物的四原子反应的常规量子力学处理铺平了道路。 显示英文摘要

摘要： Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region decoupling (IRD) strategy that incorporates structured absorbing potentials to dynamically partition the interaction region into reactant and product subspaces. The IRD framework integrates naturally with standard TDWP propagation schemes and enables the construction of region-specific basis sets, dramatically enhancing computational efficiency. Benchmark applications to the F + HD and O + OH reactions demonstrate that this approach achieves state-resolved accuracy while reducing computational cost by over two orders of magnitude. This strategy paves the way for routine quantum mechanical treatment of complex-forming four-atom reactions previously considered intractable.