Research Intertest

  • First-principles many-body theory methods based on Green's function: GW and beyond
  • Advanced density functional theory: LDA+U, constrained-DFT,adiabatic connection fluctuation dissipation (ACFD)
  • Electronic properties of materials for solar energy converstion
  • Molecular magnetic materials
  • Surface chemistry and catalysis of transition-metals and oxides

Ongoing projects

First-principles many-body theoretical approaches for electronic band structures

  1. Zhi-Hao Cui, Yue-Chao Wang, Min-Ye Zhang, Xi Xu, Hong Jiang*,Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors, J. Phys. Chem. Lett. 9, 2338-2345(2018).
  2. Feng Wu, Huihui Wang, Yu-Chen Shen, and Hong Jiang*,Electronic properties of ionic surfaces: a systematic theoretical investigation of alkali halides, J. Chem. Phys. 146, 014703 (2017) (doi:10.1063/1.4973316).
  3. Hong Jiang* and Peter Blaha, GW with linearized augmented planewaves extended by high-energy local orbitals, Phys. Rev. B, 93,115203(2016).
  4. Hong Jiang* and Yu-Chen Shen,Ionization potentials of semiconductors from first-principles, J. Chem. Phys. 139, 164114 (2013).
  5. Hong Jiang, Band Gaps from the Tran-Blaha modified Becke-Johnson Approach: a Systematic Investigation, J. Chem. Phys. 138, 134115(2013).
  6. Hong Jiang*, Ricardo I. Gomez-Abal, Xinzheng Li, Christian Meisenbichler, Claudia Ambrosch-Draxl, and Matthias Scheffler, FHI-gap: a GW code based on the All-electron augmented plane wave method, Computer Phys. Commun.,184, 348(2013).
  7. Hong Jiang, The band gap problem: the state of the art of first-principles electronic band structure theory (in Chinese), Prog. in Chem. (《化学进展》), 24, 910(2012).
  8. Hong Jiang, Electronic band structure from first-principles Green's function approach: theory and implementations (Invited Review), Frontiers of Chemistry in China ,6,253-268 (2011).
  9. Hong Jiang, The GW Method: Basic Principles, Latest Developments and Its Applications for d-and f-Electron Systems (Invited Review), Acta Phys.-Chim. Sin.,26, 1017(2010).

First-principles approaches for strongly correlated systems

  1. Hong Jiang,Revisiting the GW Approach to d- and f-electron Oxides, Phys. Rev. B, 97, 245132(2018).
  2. P. Delange, S. Backes, A. van Roekeghem, L. Pourovskii, H. Jiang, S. Biermann, Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory, J. Phys. Soc. Jp. 87, 041003(2018).
  3. Yue-Chao Wang and Hong Jiang*, Local Screened Coulomb Correction Approach to EuX (X=O, S, Se, Te)(in Chinese), J. Chin. Soc. Rare Earths,35, 124 -134 (2017).
  4. S. K. Panda, H. Jiang, S. Biermann, Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components, Phys. Rev. B 96, 045137(2017) arXiv:1612.07571.
  5. 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).
  6. Ambroise van Roekeghem, Loig Vaugier, Hong Jiang, and Silke Biermann, Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence, Phys. Rev. B 94, 125147 (2016).
  7. Hong Jiang, First-principles approaches for strongly correlated materials: a theoretical chemistry perspective (Invited Review), Int. J. Quantum Chem. 115,722-730 (2015).
  8. Ambroise van Roekeghem,Thomas Ayral,Jan M. Tomczak, Michele Casula,Nan Xu,Hong Ding,Michel Ferrero,Olivier Parcollet,Hong Jiang,and Silke Biermann,Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2, Phys. Rev. Lett. 113, 266403 (2014) arXiv:1408.3136.(2014).
  9. Loig Vaugier, Hong Jiang and Silke Biermann, Hubbard U and Hund's exchange J in transition metal oxides: screening vs localization tends from constrained random phase approximation, Phys. Rev. B 86, 165105(2012).
  10. Hong Jiang*, Patrick Rinke and Matthias Scheffler, Electronic properties of lanthanide oxides from the GW perspective, Phys. Rev. B, 86, 125115(2012).
  11. Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke, and Matthias Scheffler, First-principles modeling of localized d states with the GW@LDA+U approach, Phys. Rev. B 82, 045108 (2010).
  12. Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke and Matthias Scheffler, Localized and itinerant states in lanthanide oxides united by GW@LDA+U , Phys. Rev. Lett. 102, 126403 (2009). pdf

Theoretical study of electronic properties of materials for solar energy conversion

  1. Min-Ye Zhang, Zhi-Hao Cui, and Hong Jiang*, Relative Stability of FeS2 Polymorphs with the Random Phase Approximation Approach,J. Mater. Chem. A,6, 6606-6616 (2018).
  2. Zhi-Hao Cui and Hong Jiang*,Theoretical Investigation of Ta2O5, TaON and Ta3N5: Electronic Band Structures and Absolute Band Edges, J. Phys. Chem. C. 121, 3241-3251(2017).
  3. Zhi-Hao Cui, Feng Wu, and Hong Jiang*, First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation,Phys. Chem. Phys. Chem., 18,29914-29922(2016).
  4. Hong Jiang, Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach, J. Phys. Chem. C 116,7664-7671(2012)
  5. Huihui Wang, Feng Wu and Hong Jiang, Electronic band structures of ATaO3 (A=Li, Na and K) from first-principles many-body theory, J. Phys. Chem. C 115, 16180 (2011).
  6. Hong Jiang, Structural and electronic properties of ZrX2 and HfX2(X=S, and Se) from first principles calculations, J. Chem. Phys. 134, 204705 (2011)

Theoretical study of molecular magnetic systems

  1. W. Li, X. Xin, H. Wang, C. Guo*, H. Jiang*, Y. Zhao, Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach, Comput. Mater. Sci. 146, 84–89 (2018).
  2. Chunsheng Guo*, Yu Zhou, Xin-Qiang Shi, Li-Yong Gan*, Hong Jiang* and Yong Zhao,Robust Half-Metallic Ferromagnetism and Curvature Dependent Magnetic Coupling in Fluorinated Boron Nitride NanotubesPhys. Chem. Chem. Phys. 18, 2307-12311(2016).
  3. Hong-Zhou Ye, Chong Sun, and Hong Jiang*, Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters, Phys. Chem. Chem. Phys. 17, 6801-6808(2015).
  4. Yachao Zhang, Yang Yang and Hong Jiang*, 3d–4f Magnetic Interaction with Density Functional Theory plus U Approach: Local Coulomb Correlation and Exchange Pathways, J Phys. Chem. A 117 (49), 13194–13204 (2013). DOI: 10.1021/jp4103228.
  5. Yachao Zhang, and Hong Jiang, Intra- and Interatomic Spin Interactions by the Density Functional Theory plus U Approach: A Critical Assessment, J. Chem. Theory Comput. 7, 2795 (2011).

Catalytic properties of bimetallic transition metal surfaces and nanoparticles.

  1. Hong Jiang, Theoretical Models for Bimetallic Surfaces and Nano-alloys (book chapter), in “Bimetallic Nanostructures: Shape-Controlled Synthesis for Catalysis, Plasmonics and Sensing Applications” (edited by Ya-Wen Zhang, John Wiley & Sons, 2018).
  2. S. Lou, and H. Jiang*, Theoretical Study of Adsorption of Organic Phosphines on Transition Metal Surfaces, Molecular Physics (accepted)(2018).
  3. Xiaolin Li, Wen Liu, Minye Zhang, Yiren Zhong, Zhe Weng, Yingying Mi, Yu Zhou,Min Li, Judy J. Cha, Zhiyong Tang, Hong Jiang*, Xueming Li*, and Hailiang Wang*,Strong Metal-Phosphide Interactions in Core–Shell Geometry for Enhanced Electrocatalysis, Nano Lett.17(3) 2057-2063(2017).
  4. Zhicheng Luo,Zhaoxia Zheng,Yuechao Wang, Geng Sun, Hong Jiang* and Chen Zhao*, Hydrothermally stable Ru/HZSM-5-catalyzed selective hydrogenolysis of lignin-derived substituted phenols to bio-arenes in water, Green Chem.,1,5845 (2016).
  5. Geng Sun, and Hong Jiang*, Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2<=>CH + H on Ni(111) as a case study, J. Chem. Phys. 143, 234706 (2015).
  6. Zhao-Bin Ding, Feng Wu, Yue-Chao Wang, Hong Jiang*, Theoretical Studies of the Work Functions of Pd-based Bimetallic Surfaces, J. Chem. Phys.142, 214706 (2015).


项目名称 项目类别 起止时间 承担任务
针对分子磁性材料的第一性原理方法发展与理论研究 国家自然科学基金委面上项目(21873005) 2019.01-2022.12 课题负责人
针对构型无序光催化材料的第一性原理方法发展与应用研究 国家自然科学基金委面上项目(21673005) 2017.01-2020.12 课题负责人
针对强关联体系的第一性原理方法发展 国家自然科学基金委面上项目(21373017) 2014.01-2017.12 课题负责人
表面分子磁体磁各向异性的理论研究 教育部高等学校博士学科点专项科研基金(20120001110063) 2013.01-2015.12 课题负责人
太阳能转换材料的第一性原理电子能带结构理论 国家自然科学基金委面上项目(21173005) 2012.01-2015.12 课题负责人
强关联材料的第一性原理理论方法 国家自然科学基金国际(地区)合作与交流项目(21211130098) 2012.02-2013.12 课题负责人
d/f-电子材料的第一原理多体理论方法及其应用 国家自然科学基金委面上项目(20973009) 2010.01-2012.12 课题负责人
高效催化材料的高通量预测、制备和应用(子课题:负载金属催化材料的高通量制备与催化性能) 国家重点研发计划(2016YFB0701100) 2016.07-2020.06 参加
分子固体的磁性及相关物理和化学性质研究 基金委创新研究群体科学基金(21321001, 21621061) 2014.01-2019.12 参加
分子纳米磁体的设计合成、可控组装与器件基础 科技部重大研究计划(973)项目(2013CB933400) 2013.01-2017.12 参加
褐煤分级转化若干关键过程的理论计算与模拟 科技部重大研究计划(973)项目(2011CB201402) 2011.01-2015.12 参加