上海科技大学

摘要：

Electronic correlations are widely present in quantum materials and are crucial to various unconventional phenomena, including the Mott state, dynamical charge/spin density wave, and superconductivity. Density functional theory (DFT) provides a first-principles understanding of material-specific properties, but it is insufficient in accounting for the strong Coulomb repulsion among electrons. This talk briefly discusses our efforts to theoretically understand correlated materials by developing DFT + dynamical mean-field theory (DMFT). We will focus on extending the DFT + DMFT methodology to address further non-local fluctuations, spontaneous symmetry-breaking, and non-local electron interactions. As examples of applications, we will discuss the effect of non-local Coulomb repulsions in systems where small molecules of transition metal atoms dominate the low-energy excitations.

[1].Xin Qu, Peng Xu, Rusong Li, Gang Li*, Lixin He*, and Xinguo Ren*, J. Chem. Theory Comput., 18, 9, 5589-5606 (2022)

[2].Chenhaoping Wen, Tian Qin, Xuefeng Zhang, Mingxin Zhang, Weixiong Hu, Shiwei Shen, Zhongzheng Yang, Yanpeng Qi, Gang Li*, and Shichao Yan*, Phys. Rev. Lett. 131, 116501 (2023)

[3].Jiayu Hu, Xufeng Zhang, Cong Hu, Jian Sun, Xiaoqun Wang, Haiqing Lin, and Gang Li*, Commun. Phys. 6, 172 (2023).

[4].Xuefeng Zhang, Shichao Yan, and Gang Li*, Phys. Rev. B 110, 235137 (2024)

[5].Cong Hu, Hongbin Qu, Xuefeng Zhang, Xiao-Qun Wang, Hai-Qing Lin, and Gang Li*, Phys. Rev. B 110, 235144 (2024)

报告人简介：

李刚，上海科技大学常任副教授，研究员，入选上海市和国家级人才项目。德国波恩大学博士。先后在德国维尔斯堡大学、奥地利维也纳技术大学从事博士后和研究助理工作。2017年加入上海科技大学，2023年升任长聘副教授。李刚博士主要从事电子强关联材料计算和理论发展、及拓扑量子材料的理论研究。近年来主要从事动力学平均场方法的扩展和应用，量子自旋液体材料和非常规超导体等体系的计算。近年来在Science, Phys. Rev. Lett., Sci. Adv., Nat. Commun.等SCI期刊上发表论文近90篇，其中11篇文章单篇引用率过百。担任Science Bulletin，中科院四刊编委。

邀请人：任新国（82649603）