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Many-Body Green’s Function Theory for Electronic Excitations in Complex Chemical Systems
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2023-06-02 , DOI: 10.1021/acs.jpclett.3c00836
Min Zhang 1 , Yaru Liu 1 , Ya-Nan Jiang 1 , Yuchen Ma 1
Affiliation  

The GW method and the Bethe–Salpeter equation (BSE) have exhibited excellent performance in computing charged and neutral electronic excitations in materials of various dimensions in the past decades. Extensive benchmark studies have demonstrated that their precision can reach the level of high-level ab initio wave function approaches with a much lower computational cost. GW and BSE outperform the density functional theory because of both the more accurate electronic structures in GW and the capability to treat local, charge-transfer, and Rydberg excitations on the same footing in BSE. Presently, they are the only available first-principles approaches that can study electronic excitations at the surface and in the interior of periodic systems and at the interface between periodic systems with reliable accuracy. In this Perspective, a brief overview of GW and BSE and their applications in complex chemical systems is provided, with the goal of boosting their broader utilization in chemistry.

中文翻译:

复杂化学系统中电子激发的多体格林函数理论

在过去的几十年中,GW 方法和 Bethe-Salpeter 方程 (BSE) 在计算各种尺寸材料中的带电和中性电子激发方面表现出优异的性能。广泛的基准研究表明,它们的精度可以达到高级从头算的水平计算成本低得多的波函数方法。GW 和 BSE 优于密度泛函理论,因为 GW 中的电子结构更准确,并且能够在 BSE 的相同基础上处理局部、电荷转移和里德堡激发。目前,它们是唯一可用的第一性原理方法,可以以可靠的精度研究周期系统表面和内部以及周期系统之间的界面处的电子激发。在此观点中,提供了 GW 和 BSE 及其在复杂化学系统中的应用的简要概述,目的是促进它们在化学中的更广泛应用。
更新日期:2023-06-02
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