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化学进展 2012

研究激发态的多体格林函数理论

, PP. 981-1000

马玉臣,,刘成卜

Keywords: 多体格林函数理论,GW方法,Bethe-Salpeter方程,激发态

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Abstract:

本文介绍的多体格林函数理论是一种建立在一套格林函数(包括单粒子格林函数和双粒子格林函数)方程基础上的,用以研究物质激发态性质的第一性原理方法。该理论包括计算准粒子性质的GW方法和描述电子-空穴对运动的Bethe-Salpeter方程。GW方法可以以很高的精度计算轨道能量、能带结构、准粒子寿命等物理量;Bethe-Salpeter方程则在研究激发能、光吸收谱、激发态动力学等光学性质上有广泛的应用前景。多体格林函数理论通过自能算符描述电子之间以及电子与空穴之间的交换关联作用。本文将详细阐述该理论的基本概念和原理,并对其在各种材料中的应用做简要介绍。

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