Bethe-Salpeter方程形式主义：从物理学到化学
The Bethe-Salpeter Equation Formalism: From Physics to Chemistry
摘要：
Bethe-Salpeter方程（BSE）形式主义是稳定地断言自己作为一个新的有效和准确的工具，在合奏的计算方法，以预测分子系统中的光激发化学家。特别是，结合所谓的$GW$近似，提供可靠的电离能和电子亲和力，和BSE形式主义，能够模拟UV/Vis光谱，已被证明提供准确的单重激发能与$0.1$ - $0.3$ eV的典型误差。与时间相关密度泛函理论（TD-DFT）的计算成本相似，BSE能够提供与最准确的全局和范围分离的混合泛函相当的精度，而无需对交换相关泛函进行令人不安的选择，解决了进一步的已知问题（\textit{e.g.}，电荷转移激发）。在这篇\textit{Perspective}文章中，我们提供了BSE的历史概述，特别关注其凝聚态根源。我们还建议在不同的化学品情况下，它的优点和缺点的关键审查。
英文摘要：
The Bethe-Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient and accurate tool in the ensemble of computational methods available to chemists in order to predict optical excitations in molecular systems. In particular, the combination of the so-called $GW$ approximation, giving access to reliable ionization energies and electron affinities, and the BSE formalism, able to model UV/Vis spectra, has shown to provide accurate singlet excitation energies with a typical error of $0.1$--$0.3$ eV. With a similar computational cost as time-dependent density-functional theory (TD-DFT), BSE is able to provide an accuracy on par with the most accurate global and range-separated hybrid functionals without the unsettling choice of the exchange-correlation functional, resolving further known issues (\textit{e.g.}, charge-transfer excitations). In this \textit{Perspective} article, we provide a historical overview of BSE, with a particular focus on its condensed-matter roots. We also propose a critical review of its strengths and weaknesses in different chemical situations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
