标题： 子系统密度泛函理论作为模拟基态和激发态、它们的动力学以及多体相互作用的有效工具 显示英文标题

标题： Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions

摘要： 子系统密度泛函理论（DFT）是一种用于计算复杂分子和凝聚相体系电子结构的新兴技术。 在本专题综述中，我们关注与凝聚相体系、其激发态以及子系统之间多体相互作用评估相关的该领域一些最新进展。 由于子系统DFT在原则上是一种精确理论，该领域的任何进展都可能起到双重作用。 一方面可能是所得方法在实际计算中的适用性。 另一方面是有可能揭示一些量子力学现象，这些现象通过将超系统划分为子系统更容易处理。 后者的一个例子是多体相互作用。 在讨论中，我们呈现了我们研究小组的一些最新工作以及一些新结果，并尽可能全面地将其置于本综述当前的最先进水平中。 显示英文摘要

摘要： Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role. One is the possible applicability of a resulting method in practical calculations. The other is the possibility of shedding light on some quantum-mechanical phenomenon which is more easily treated by subdividing a supersystem into subsystems. An example of the latter is many-body interactions. In the discussion, we present some recent work from our research group as well as some new results, casting them in the current state-of-the-art in this review as comprehensively as possible.