We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density functional based approaches are discussed, and modern attempts to combine these two methods are presented. The challenges in modeling excited-state chemistry using both single-reference and multireference methods are described. Topics covered include background, combining density functional theory with single-configuration wave function theory, generalized Kohn–Sham (KS) theory, global hybrids, range-separated hybrids, local hybrids, using KS orbitals in many-body theory (including calculations of the self-energy and the GW approximation), Bethe–Salpeter equation, algorithms to accelerate GW calculations, combining DFT with multiconfigurational WFT, orbital-dependent correlation functionals based on multiconfigurational WFT, building multiconfigurational wave functions from KS configurations, adding correlation functionals to multiconfiguration self-consistent-field (MCSCF) energies, combining DFT with configuration-interaction singles by means of time-dependent DFT, using range separation to combine DFT with MCSCF, embedding multiconfigurational WFT in DFT, and multiconfiguration pair-density functional theory.

中文翻译：

---

结合波函数方法和激发态的密度泛函理论

我们回顾基于波函数理论（WFT）和密度泛函理论（DFT）的最新电子结构方法。讨论了基于波动函数和密度泛函方法的优缺点，并提出了结合这两种方法的现代尝试。描述了使用单参考和多参考方法对激发态化学建模的挑战。涵盖的主题包括背景，将密度泛函理论与单配置波函数理论，广义Kohn-Sham（KS）理论，广义混合体，距离分离的混合体，局部混合体，在多体理论中使用KS轨道相结合（包括自能量和GW近似），Bethe–Salpeter方程，加速GW计算的算法，将DFT与多配置WFT结合使用，