理论物理教研室-王越超
所在单位：北京应用物理与计算数学研究所
导师职称：特聘副研究员
电子邮箱：yuechao_wang@126.com
招生专业：理论物理
研究方向：凝聚态物理、材料物理、计算物理
一、教育经历
2008.8-2012.6 北京大学化学与分子工程学院 材料化学专业 本科
2012.8-2017.6 北京大学化学与分子工程学院 物理化学专业 博士
二、工作经历
2017.6- 2020.1 北京大学化学与分子工程学院 博士后
2020.1至今 北京应用物理与计算数学研究所 助理研究员、特聘副研究员、硕士生导师
三、研究方向
主要面向凝聚态强关联材料模拟算法研发与物性理论研究：面向含3d过渡、4f镧系与5f锕系元素材料，开发基于电子结构与总能量数值算法，围绕其磁性能、输运性能、力学性能等物性开展模拟研究。
具体方向如下：
1. d/f电子强关联第一性原理算法。
2. 有限温压凝聚态相变电子-晶格转变机制。
3. 电子强关联效应对材料磁性能、输运性能与力学性能的影响机制。
4. 凝聚态相变与化学反应过渡态动力学研究。
四、代表性工作
(1) Bei-Lei Liu, Yue-Chao Wang*, Yuan-Ji Xu, Xingyu Gao, Hai-Feng Liu, and Hai-Feng Song*, Origin of metallic state in NiO under high pressure: A first-principles investigation. Phys. Rev. B (2026), 已接收.
(2) Bohao Zhao, Bei-Lei Liu, Yue-Chao Wang*, Xuqiang Liu, Yanlong Chen, Jiao An, Yuanji Xu, Xin Chen, Haifeng Liu, Yu Liu, Haifeng Song, Chuanlong Lin*, Chain disorder induced by the bonding polarity in the incommensurate structure of antimony, Phys. Rev. B 112, 174110(2025).
(3) 黄承宁#, 刘倍雷#, 王越超*, 高兴誉, 咸家伟, 刘海风, 宋海峰*, 稀土金属的弹性性质及其压力依赖性研究, Acta. Phys. Sin. 74, 157102(2025).
(4) Bei-Lei Liu, Yue-Chao Wang*, Xingyu Gao, Hai-Feng Liu, and Hai-Feng Song*, Self-consistent pressure-dependent on-site Coulomb correction for zero-temperature equations of state of f-electron metals, Phys. Rev. B 111, 115139(2025).
(5) Yuanji Xu#, Yue-Chao Wang#, Xintao Jin, Haifeng Liu, Yu Liu, Haifeng Song*, Fuyang Tian*, Mechanism of magnetic phase transition in correlated magnetic metal: insight into itinerant ferromagnet Fe3−δGeTe2, Commun. Phys. 7, 381(2024).
(6) Bei-Lei Liu, Yue-Chao Wang*, Yu Liu*, Hai-Feng Liu, Hai-Feng Song*, Doubly Screened Coulomb Correction Approach for Strongly Correlated Systems, J. Phys. Chem. Lett. 14, 8930(2023).
(7) Sheng Zhu#, Yue-Chao Wang#, Jinshu Zhang, Jian Sheng, Feng Yang,Meng Wang,Jiangfeng Ni* , Hong Jiang* and Yan Li*,Jahn-Teller Effect Directed Bandgap Tuning of Birnessite for Pseudocapacitive Application, Energy Environ. Mater. 6, e12382(2023).
(8) Bei-Lei Liu, Yue-Chao Wang*, Yu Liu*, Yuan-Ji Xu, Xin Chen, Hong-Zhou Song, Yan Bi, Hai-Feng Liu, Hai-Feng Song*, Comparative study of first-principles approaches for effective Coulomb interaction strength Ueff between localized f-electrons: Lanthanide metals as an example, J. Chem. Phys. 158, 084108(2023).
(9) Juefei Wu#, Yue-Chao Wang#, Yu Liu, Bo Sun, Yanhong Zhao, Jiawei Xian, Xingyu Gao*, Haifeng Liu, and Haifeng Song*, First-principles study on the electronic structure transition of β-UH3 under high pressure, Matter Radiat. Extrem. 7, 058402(2022).
(10) Tingting Zhang#, Yue-Chao Wang#, Jiawei Xian, Shuaichuang Wang, Jun Fang, Suqing Duan, Xingyu Gao, Haifeng Song, and Haifeng Liu*, Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium, Matter Radiat. Extrem. 6, 068401(2021).
(11) Yue-Chao Wang and Hong Jiang*,Constrained Density Functional Theory Plus the Hubbard U Correction Approach for the Electronic Polaron Mobility: A Case Study of TiO2,Chinese J. Chem. Phys. 34, 541(2021).
(12) Yue-Chao Wang, Yuan-Ji Xu, Yu Liu*, Xing-Jie Han, Xie-Gang Zhu, Yi-feng Yang, Yan Bi, Hai-Feng Liu, and Hai-Feng Song*, First-principles study of the role of surface in the heavy-fermion compound CeRh2Si2, Phys. Rev. B 103, 165140(2021).
(13) Yue-Chao Wang, Hong Jiang*, Local screened Coulomb correction approach to strongly correlated d -electron systems, J. Chem. Phys. 150, 154116(2019).
(14) Yue-Chao Wang and Hong Jiang*, Local Screened Coulomb Correction Approach to EuX (X=O, S, Se, Te), J. Chin. Soc. Rare Earths 35, 124(2017).
(15) Yue-Chao Wang, Ze-Hua Chen and Hong Jiang*, The local projection in the density functional theory plus U approach: a critical assessment, J. Chem. Phys. 144, 144106(2016).
(16) Yulong Sun, Yue-Chao Wang, Xinmiao Liang, Yuanhua Xia, Linfeng Peng, Huanhuan Jia, Hanxiao Li, Liangfei Bai, Jiwen Feng, Hong Jiang*, Rotational Cluster Anion Enabling Superionic Conductivity in Sodium-Rich Antiperovskite Na3OBH4, J. Am. Chem. Soc. 141, 5640(2019).
(17) Yan-Fang Zhang, Yue-Chao Wang, Xiao-Song Yu, Yang Zhao, Xiang-Kui Ren, Jian-Feng Zhao, Jun Wang, Xu-Qiang Jiang, Wen-Ying Chang, Jun-Feng Zheng*, Zhen-Qiang Yu*, Shuang Yang and Er-Qiang Chen*, Isophthalate-Based Room Temperature Phosphorescence: From Small Molecule to Side-Chain Jacketed Liquid Crystalline Polymer, Macromolecules 52, 2495(2019).
(18) Xie-Gang Zhu, Yu Liu, Ya-Wen Zhao, Yue-Chao Wang, Yun Zhang, Chao Lu, Yu Duan, Dong-Hua Xie, Wei Feng, Dan Jian, Yong-Huan Wang, Shi-Yong Tan, Qin Liu, Wen Zhang, Yi Liu, Li-Zhu Luo, Xue-Bing Luo, Qiu-Yun Chen*, Hai-Feng Song*, and Xin-Chun Lai*, Kondo scenario of the γ–α phase transition in single crystalline, npj Quantum Materials 5, 47(2020).
(19) Lei Gao, Hao Zhang, Yue-Chao Wang, Shuai Li, Ruo Zhao, Yonggang Wang, Song Gao, Lunhua He, Hai-Feng Song, Ruqiang Zou* and Yusheng Zhao*, Mechanism of enhanced ionic conductivity by rotational nitrite group in antiperovskite Na3ONO2, J. Mater. Chem. A 8, 21265(2020).
(20) Xin He, Yue-Chao Wang, Hong Jiang, Liang Zhao*, Structurally Well-Defined Sigmoidal Gold Clusters: Probing the Correlation between Metal Atom Arrangement and Chiroptical Response, J. Am. Chem. Soc. 138, 5465(2016).