April [Review]
Acta Phys. 鄄Chim. Sin., 2010, 26(4): 1017-1033
物理化学学报(Wuli Huaxue Xuebao)
1017 www.whxb.pku.edu.cn
GW 方法: 基本原理, 最新进展及其在 d鄄和 f鄄电子体系中的应用
蒋 鸿鄢
(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 摘要: 100871)
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鄄电子体系的 GW 方法的现状. 关键词: 多体微扰理论; 中图分类号: O641 GW 近似; 准粒子电子结构; d/f鄄电子体系; 强关联电子体系
The GW Method: Basic Principles, Latest Developments and Its Applications for d鄄 and f鄄Electron Systems
(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) Abstract: The many鄄body perturbation theory based on the Green忆 s function provides a rigorous conceptual framework to describe ground鄄state and excited鄄state properties of materials. The Green忆 s function depends on the exchange鄄correlation self鄄energy, which is the solution of a set of complicated integro鄄differential equations, named Hedin忆s equations. The method, which approximates the self鄄energy by its first鄄order term in terms of the screened Coulomb interaction (W), is currently the most accurate first鄄principles approach to describe quasi鄄particle electronic band structure properties of extended systems. In this review, we first give an overview of the many鄄body perturbation theory for quasi鄄particle excitations based on the Green忆 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鄄electron systems, is illustrated by a few prototypical examples. Key Words: Many鄄body perturbation theory; GW approximation; Quasi鄄particle electronic band structure; d/f鄄electron systems; Strongly correlated electron system

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