First-Principles Approaches to Electronic Band Structure of Materials
A/Prof. Hong Jiang
College of Chemistry, Peking University

Electronic band structure is one of key properties of a material that has attracted ever-increasing interest in recent year thanks to tremendous efforts in solar-energy oriented photovoltaic and photocatalytic research. From a theoretical perspective, Kohn-Sham density-functional theory in local density approximation or various generalized gradient approximations suffers from the well-known band gap problem[1]. Accurate theoretical prediction of electronic band structure of materials is therefore of great importance in both fundamental and applied research. Nowadays, the electronic band structure of the systems with weak electron correlations and relatively simple structures can be accurately described by Green's function based many-body perturbation theory in the GW approach and density functional theory in various hybrid functional approaches. On the other hand, there are still severe challenges for accurate theoretical prediction of electronic band structure of complex materials with complicated structure and/or compositions, and strongly correlated d/f-electron systems. In this work I will present our recent efforts to developing numerically accurate and efficient first-principles based theoretical approaches to electronic band structure of materials, including a numerically accurate all-electron GW approach in the linearized augmented planewaves plus high-energy local orbitals (LAPW+HLOs) framework [2-4], and a non-empirical doubly screened hybrid functional approach that can treat both narrow-gap and wide-gap insulating systems accurately [5]. I will also present our recent work on using the cluster expansion approach to treat electronic properties of configurationally disordered materials [6]

[1] H. Jiang, Progress in Chemistry (《化学进展》) 24, 910 (2012).
[2] H. Jiang, et al. Computer Phys. Commun. 184, 348 (2013).
[3] H. Jiang, and P. Blaha, Phys. Rev. B, 93, 115203 (2016).
[4] H. Jiang, Phys. Rev. B 97, 245132(2018).
[5] Z.-H. Cui, Y.-C. Wang, M.-Y. Zhang, X. Xu and H. Jiang, J. Phys. Chem. Lett. 9, 2338(2018).
[6] X. Xu and H. Jiang, submitted to J. Chem. Phys. (2018).

About the Speaker

蒋鸿, 分别于1998年和2003年获得北京大学化学理学学士和博士学位。2001年2月至2004年8月, 美国杜克大学访问学生/博士后; 2004年10月至2006年9月, 德国法兰克福大学博士后; 2006年10月至2008年11月, 德国柏林Fritz-Haber Institute博士后。2008年12月入职北京大学化学学院, 任预聘制"北大百人"特聘研究员; 2014年11月至今任长聘副教授、研究员。 主要研究兴趣包括: 基于格林函数的第一性原理多体理论方法发展; 基于密度泛函理论框架的强关联体系第一性原理方法; 光电能量转化材料、分子磁性、过渡金属及其氧化物表面和多相催化的理论研究。 

2018-12-10 9:30 AM
Room: A403 Meeting Room
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