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基本信息 Personal Information

张国旭 (Name: Guo-Xu Zhang) 哈尔滨工业大学 (Harbin Institute of Technology, HIT)

Room No.: D612, SCCE bldg.

Post Address:

Harbin Institute of Technology

School of Chemistry and Chemical Engineering

P.O. Box 1252, 13 Fayuan Street, Nangang District

Harbin 150001, P.R. China


工作经历Work Experience
时间工作经历
2015年3月--至今 (present position)哈尔滨工业大学 Assistant professor at Harbin Institute of Technology
2018年4月--2019年4月芬兰阿尔托大学理学院应用物理系，访问学者，Visiting Professor, Department of Applied Physics, School of Science, Aalto University, Finland
2014年2月--2015年1月德国马克思·普朗克研究学会弗里茨·哈伯研究所，博士后研究员 Postdoctoral fellow at the Fritz-Haber-Institut der MPG



教育经历 Education
2009 - 2014, 德国马普学会弗里茨哈伯研究所, 理论物理博士 Ph.D. in Physics, Fritz Haber Institute of the Max Planck Society, Berlin, Germany2005 - 2008, 黑龙江大学, 化学化工与材料学院,物理化学硕士 MSc. in Physical Chemistry, Heilongjiang University, Harbin, China2001 - 2005, 黑龙江大学, 化学化工与材料学院,应用化学学士BSc. in Applied Chemistry, Heilongjiang University, Harbin, China


研究领域 Research Areas
主要研究方向：凝聚态理论与计算材料科学
My research interests focus on condensed-matter theory and computational materials science. In particular, I am interested in understanding fundamental properties of various energy materials including hybrid organic/inorganic semiconductor interfaces, perovskite solar cells, rechargeable batteries, and more. I mainly employ density-functional theory (DFT) and beyond-DFT (time-dependent DFT) methodology to compute ground-state and excited-state electronic properties of target materials. I am also interested in developments of DFT methods. Special interest lies in understanding the role of ubiquitous dispersion interaction (which is lacking in conventional DFT) in the structural and electronic properties of complex systems

(1) Benchmarking density functional approximations (DFAs) and going beyond

(2) Hybrid organic/inorganic semiconductor interfaces

(3) Rechargeable batteries

Google Scholar: https://scholar.google.com/citations?user=mj629g0AAAAJ&hl=en

ORCID: https://orcid.org/0000-0003-1558-614X

ResearcherID: http://www.researcherid.com/rid/N-4325-2018


Science Highlights

团队成员 Group Members
N/A

合作 Collaborations
TBA

友情链接 Useful Utilities

链接名称美国物理会 (APS)

链接地址http://www.aps.org/publications/journals/index.cfm



链接名称Theory Department of Fritz-Haber-Institut der MPG

链接地址http://th.fhi-berlin.mpg.de/site/



链接名称Psi-k network

链接地址http://psi-k.net/



链接名称DeltaCodesDFT

链接地址http://molmod.ugent.be/DeltaCodesDFT


讲授课程
暂无填写


招生信息
暂无填写


国际/国内会议
31.3- 05.04 2019 DPG Spring Meeting, Regensburg, Germany (Contributed talk)

https://www.dpg-verhandlungen.de/year/2019/conference/regensburg/part/hl/session/40/contribution/13

09-13 12.2018 Winter School in Theoretical Chemistry 2018, Helsinki, Finland
07.2016 中国化学会第30届学术年会，大连，中国 (Poster)

06.2016 The 1st USTC-FHI workshop on the Frontiers of Advanced Electronic Structure Methods, Hefei, China (Poster)

06.2016 The 9th International Conference on Computational Nanoscience and New Energy Materials, CNNEM-2016, Shanghai, China (Poster)

04. 2014 DPG Spring Meeting, Dresden, Germany (Contributed talk)

03. 2014 APS Spring Meeting, Denver, Colorado, USA (Contributed talk)

03. 2013 DPG Spring Meeting, Regensburg, Germany (Contributed talk)

03. 2013 APS Spring Meeting, Baltimore, Maryland, USA (Contributed talk)

03. 2012 DPG Spring Meeting, Berlin, Germany (Contributed talk)

10. 2011 Fachbeirat, Berlin, Germany (Poster)

08. 2011 CompSurf 2011, Santa Barbara, CA, USA (Contributed talk)

04. 2011 IPAM, Los Angeles, CA, USA (Poster)

03. 2011 DPG Spring Meeting, Dresden, Germany (Contributed talk)

03. 2011 APS Spring Meeting Dallas, Texas, USA (Contributed talk)

01. 2011 ICTP, Trieste, Italy (Poster)

09. 2010 Psi-k conference, Berlin, Germany (Poster)

03. 2010 DPG Spring Meeting, Regensburg, Germany (Contributed talk)

List of Publications
Chen-Xu Zhao, Guo-Xu Zhang, Wang Gao, and Qing Jiang, Single metal atom regulated flexibly by 2D InSe substrate for CO₂ reduction electrocatalyst, J. Mater. Chem. A (2019). (IF=9.93)
https://pubs.rsc.org/en/content/articlelanding/2019/ta/c9ta00627c#!divAbstract
Yi-Fan Bu, Ming Zhao, Guo-Xu Zhang, Xinge Zhang, Wang Gao, Qing Jiang, Electroreduction of CO₂ on Cu Clusters: The Effects of Size, Symmetry, and Temperature, ChemElectroChem 1831-1837 (2019)

https://doi.org/10.1002/celc.**

Guo-Xu Zhang, Anthony M. Reilly, Alexandre Tkatchenko, and Matthias Scheffler, Performance of various density-functional approximations for cohesive properties of 64 bulk solids, New J. Phys. 20, 063020 (2018) https://doi.org/10.1088/1367-2630/aac7f0


Kurt Lejaeghere(*), Gustav Bihlmayer, Guo-Xu Zhang, et al., Reproducibility in density functional theory calculations of solids, Science 351, aad3000 (2016). (IF=33.6) http://science.sciencemag.org/content/351/6280/aad3000


Guo-Xu Zhang, Hai-TaoYu(*), and Ying Xie, First-principles Study on the Electronic and Bonding Properties of PbTiO3 (110) Polar Terminations, Chem. Res. Chin. Univ. 31, 825 (2015). (IF=1.09) http://link.springer.com/article/10.1007/s40242-015-5074-6


Hong Chen, Ying Xie, Guo-Xu Zhang, Hai-Tao Yu(*), A First-Principles Investigation of the Stabilities and Electronic Properties of SrZrO3 (110) (1×1) Polar Terminations, J. Phys.: Condens. Matter 26, 395002 (2014). (IF=2.22) http://dx.doi.org/10.1088/0953-8984/26/39/395002


Wei Liu, Victor G. Ruiz, Guo-Xu Zhang, Biswajit Santra, Xinguo Ren, Matthias Scheffler, and Alexandre Tkatchenko(*), Structure and Energetics of Benzene Adsorbed on Transition-metal Surfaces: Density-functional Theory with van der Waals Interactions Including Collective Substrate Response, New J. Phys. 15, 053046 (2013). (IF=3.67) http://dx.doi.org/10.1088/1367-2630/15/5/053046


Bohdan Schatschneider, Jian-Jie Liang, Anthony M. Reilly, Noa Marom, Guo-Xu Zhang, Alexandre Tkatchenko(*), Electrodynamic Response and Stability of Molecular Crystals, Phys. Rev. B 87, 060104(R) ( 2013). (IF=3.66) https://doi.org/10.1103/PhysRevB.87.060104


Guo-Xu Zhang, Alexandre Tkatchenko (*), Joachim Paier, Heiko Appel, and Matthias Scheffler, van der Waals Interactions in Ionic and Semiconductor Solids，Phys. Rev. Lett. 107, 245501 (2011). (IF=7.73) https://doi.org/10.1103/PhysRevLett.107.245501


Guo-Xu Zhang, Ying Xie, Hai-TaoYu(*), and Hong-Gang Fu, First-Principles Calculations of the Stability and Electronic Properties of the PbTiO3 (110) Polar Surface, J. Comput. Chem. 30, 1785 ( 2009). (IF=3.60) http://onlinelibrary.wiley.com/doi/10.1002/jcc.21180/full


Ying Xie, Hai-Tao Yu, Guo-Xu Zhang, and Hong-Gang Fu(*), Lattice Dynamics Investigation on Different Transition Behaviors of Cubic BaTiO3 and SrTiO3 by First-Principles Calculations, J. Phys.: Condens. Matter 20, 215215 (2008). (IF=2.22) http://dx.doi.org/10.1088/0953-8984/20/21/215215


Ying Xie, Hai-Tao Yu, Guo-Xu Zhang, Hong-Gang Fu(*), and Jia-Zhong Sun, First-Principles Investigation of Stability and Structural Properties of the BaTiO3 (110) Polar Surface, J. Phys. Chem. C 111, 6343 (2007). (IF=4.51) http://pubs.acs.org/doi/abs/10.1021%2Fjp**

Ying Xie, Hong-Gang Fu(*), Hai-Tao Yu, Guo-Xu Zhang, and Jia-Zhong Sun, A First-Principles Investigation into the Ferroelectric and Antiferrodistortive Instabilities of Cubic SrTiO3, J. Phys.: Condens. Matter 19, 506213 (2007). (IF=2.22) http://dx.doi.org/10.1088/0953-8984/19/50/506213


2018

新闻标题01.15 - 02.25 2018 Vacation


新闻标题15 June paper published by IOP, G.X. Zhang et al 2018 New J. Phys. 20 063020

https://doi.org/10.1088/1367-2630/aac7f0



Fall 2017
Oct. 20th - 23rd GX is going to attend "Symposium on Frontiers of Physics and Materials Science" conference organized by Southwest Jiaotong University.

Oct. 18th GX is going to visit Advanced Materials Modelling group at njust.

Spring 2017

新闻标题5th May GX visited IMR-CAS 被邀参加材料计算模拟沙龙第54期

http://www.imr.cas.cn/zt/qnzgjlb/tzgg-qzjlb/201705/t**_**.html



新闻标题1st Aug GX visited CIC energigune

Discuss the research project in collaboration with CIC energigune



Fall 2016
26th September 欢迎中科学院金属所催化材料研究部李波研究员访问我校，并做学术报告！报告题目：表面官能团调控纳米碳材料催化剂催化性能的理论研究。

招生信息
Ph.D. students

TBA

M.S. students

TBA


Links

链接名称researchgate

链接地址https://www.researchgate.net/profile/Guo-Xu_Zhang



链接名称VESTA

链接地址http://jp-minerals.org/vesta/en/



链接名称jupyter

链接地址https://jupyter.org/



链接名称美国物理会 (APS)

链接地址http://www.aps.org/publications/journals/index.cfm



链接名称Theory Department of Fritz-Haber-Institut der MPG

链接地址http://th.fhi-berlin.mpg.de/site/



链接名称Psi-k network

链接地址http://psi-k.net/



链接名称DeltaCodesDFT

链接地址http://molmod.ugent.be/DeltaCodesDFT



链接名称scikit-learn.

链接地址http://scikit-learn.org/stable/index.html



链接名称WiMLDS

链接地址http://wimlds.org/



链接名称dscribe code

链接地址https://singroup.github.io/dscribe/



链接名称writing papers using latex

链接地址https://www.overleaf.com/