子系统密度泛函理论作为模拟基态和激发态及其动力学和多体相互作用的有效工具
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）是一种计算复杂分子和凝聚相体系电子结构的新兴技术。在这篇专题综述中，我们集中在这一领域的一些最新进展有关的凝聚相系统的计算，他们的激发态，和评估的多体之间的相互作用的子系统。由于子系统DFT在原则上是一个精确的理论，在这一领域的任何进展可以有双重作用。一个是所得方法在实际计算中的可能适用性。另一个是揭示某些量子力学现象的可能性，这些现象更容易通过将超系统细分为子系统来处理。后者的一个例子是多体相互作用。在讨论中，我们提出了一些最近的工作，从我们的研究小组以及一些新的成果，铸造他们在目前的国家的最先进的尽可能全面的审查。
英文摘要：
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.
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