题目1：First-principles approaches to electronic band structure of materials

报告人：蒋鸿 教授（北京大学）

时间：2019年5月20日（周一），上午9:30-10:40

地点：李薰楼468室

报告摘要：

Electronic band structure is one of key material properties that has attracted ever-increasing interest in recent years thanks to tremendous efforts in solar-energy oriented photovoltaic and photocatalytic research. From the theoretical perspective, density functional theory in local density approximation (LDA) or various generalized gradient approximations (GGA) 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 [2] 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 numerically accurate GW approach in the linearized augmented planewaves (LAPW) framework [2-4], the perturbative modified Becke-Johnson potential method [5] as a quick and pragmatic approach to electronic band structure of complex materials, and a non-empirical doubly screened hybrid functional approach that can treat both narrow-gap and wide-gap insulating systems accurately [6].

[1] H. Jiang, Progress in Chemistry（《化学进展》）, 24, 910 (2012).

[2] H. Jiang, R. I. Gomez-Abal, X. Li, C. Meisenbichler, C. Ambrosch-Draxl, and M. Scheffler, 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] H. Jiang, J. Chem. Phys. 138, 134115 (2013).

[6] Z.-H. Cui, Y.-C. Wang, M.-Y. Zhang, X. Xu, Hong Jiang, J. Phys. Chem. Lett. 9, 2338-2345(2018).

 

题目2：氮供体大环锕系配合物的理论探索

报告人：潘清江 教授（黑龙江大学）

时间：2019年5月20日（周一），上午10:40-11:50

地点：李薰楼468室

报告摘要：

锕系分子配合物性质的理论研究涉及计算方法的发展、锕系元素相对论量子化学、溶剂化效应模型化学和锕酰基配合物合成等重要研究领域。我们课题组采用改进的全电子密度泛函理论、考虑环境效应影响、根据不同性质计算引入不同层次的重金属相对论校正，系统探索了氮供体大环锕系配合物。研究包括高价（VI和V）、低价（I~IV）及混价金属配合物，对几何结构、电子性质、热力学反应能和氧化还原性质进行系统计算，同时对低价铀配合物的金属多重键进行解析。由于锕系化学对发展能源科学和环境科学均具有重要意义，我们的理论研究不仅为实验科学提供理论依据，而且对锕系理论化学的发展有重要推进作用。