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

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.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 exampleshttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000276958400029&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701SCI(E)中文核心期刊要目总览(PKU)中国科技核心期刊(ISTIC)中国科学引文数据库(CSCD)15041017-10332