物理化学学报 >> 2010, Vol. 26 >> Issue (04): 1017-1033.doi: 10.3866/PKU.WHXB20100413

量子化学及计算化学 上一篇    下一篇

GW方法: 基本原理, 最新进展及其在d-和f-电子体系中的应用

蒋鸿   

  1. 北京大学化学与分子工程学院理论与计算化学研究所, 稀土材料化学及应用国家重点实验室, 北京分子科学国家实验室, 北京 100871
  • 收稿日期:2009-11-30 修回日期:2010-01-19 发布日期:2010-04-02
  • 通讯作者: 蒋鸿 E-mail:h.jiang@pku.edu.cn

The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems

JIANG Hong   

  1. Beijing National Laboratory for Molecular Sciences, National Laboratory of Rare Earth Material Chemistry and Application, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
  • Received:2009-11-30 Revised:2010-01-19 Published:2010-04-02
  • Contact: JIANG Hong E-mail:h.jiang@pku.edu.cn

摘要:

基于格林函数的多体微扰理论提供了描述材料基态和激发态性质的一个严格理论框架. 格林函数依赖于交换关联自能, 后者满足一组复杂的被称为Hedin方程的积分微分方程. GW方法是由对自能算符根据屏蔽库仑作用做多体微扰理论展开到第一项得到, 是目前描述扩展体系准粒子电子激发性质最为准确的第一原理方法. 本文概述了GW方法的基本原理, 并对最新的理论方法进展在一个统一的框架下进行了评述. 最后, 通过对若干典型实例的分析展示了针对d/f-电子体系的GW方法的现状.

关键词: 多体微扰理论, GW近似, 准粒子电子结构, d/f-电子体系, 强关联电子体系

Abstract:

The many-body perturbation theory based on the Green's function provides a rigorous conceptual framework to describe ground-state and excited-state properties of materials. The Green's function depends on the exchange-correlation self-energy, which is the solution of a set of complicated integro-differential equations, named Hedin's equations. The method, which approximates the self-energy by its first-order term in terms of the screened Coulomb interaction (W), is currently the most accurate first-principles approach to describe quasi-particle electronic band structure properties of extended systems. In this review, we first give an overview of the many-body perturbation theory for quasi-particle excitations based on the Green's function and screened Coulomb interaction. The latest methodological developments are reviewed with an attempt to put different newly proposed schemes in a unified framework. The current status of the method, in particular for d/f-electron systems, is illustrated by a few prototypical examples.

Key words: Many-body perturbation theory, GW approximation, Quasi-particle electronic band structure, d/f-electron systems, Strongly correlated electron system

MSC2000: 

  • O641