材料电子能带结构计算的密度泛函理论方法  

Density-functional theory methods for electronic band structure properties of materials

作　　者：蒋鸿[1] 张旻烨 Hong Jiang;Min-Ye Zhang(Beijing National Laboratory for Molecular Sciences,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China)

机构地区：[1]北京分子科学国家研究中心,北京大学化学与分子工程学院,北京100871

出　　处：《中国科学：化学》2020年第10期1344-1362,共19页SCIENTIA SINICA Chimica

基　　金：国家重点研发计划(编号:2016YFB0701100);国家自然科学基金(编号:21673005)资助项目。

摘　　要：材料的电子能带结构性质对其在光电能量转化中的应用具有决定性作用.发展能准确高效地预测材料电子能带结构的第一性原理方法一直以来都是计算材料科学领域中的重要问题.作为材料计算的"标准模型",局域密度近似(LDA)或广义梯度近似(GGA)下的密度泛函理论(DFT)存在显著低估材料带隙的系统性误差,即所谓的"带隙问题".以改进对带隙的描述为主要目标之一,近年来DFT领域有很多重要进展.本文阐述了在DFT框架内描述材料电子能带结构性质的理论基础,对近年来为克服LDA/GGA局限性所发展的各种新方法进行了系统评述,并针对仍然存在的挑战性问题给出了一些个人思考.此外,本文也对基于格林函数多体微扰理论的GW方法在近年来的发展进行了讨论.Electronic band structure of a material plays a dominant role for its application in photoelectronic energy conversion. The development of highly accurate and efficient first-principles approaches to electronic band structure of materials has been a long-standing challenge in computational materials science. Density-functional theory(DFT) in local density approximation(LDA) or generalized gradient approximation(GGA), currently "the standard model" for first-principles computational materials science, suffers from the so-called band gap problem, i.e., systematic underestimation of band gaps of insulating systems. There have been active developments in the field of DFT that aim at improving the description of the band gap prediction. In this work, an overview is given on the conceptual foundation for theoretical treatment of electronic band structure in the DFT framework. A systematic review is presented on various approaches that have been recently developed to overcome the DFT band problem. Some personal perspectives are also presented regarding remaining issues and possible solutions to them in the future. In addition, a concise review is also presented on the recent developments in the field of GW-based quasi-particle theoretical approaches to electronic band structure of materials.

关 键 词：密度泛函理论 电子能带结构 带隙问题 杂化泛函 GW方法 第一性原理计算 

分 类 号：TB30[一般工业技术—材料科学与工程]