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. 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).
  2. Hong Jiang* and Peter Blaha, GW with linearized augmented planewaves extended by high-energy local orbitals, Phys. Rev. B, 93,115203(2016).
  3. Hong Jiang* and Yu-Chen Shen,Ionization potentials of semiconductors from first-principles, J. Chem. Phys. 139, 164114 (2013).
  4. Hong Jiang, Band Gaps from the Tran-Blaha modified Becke-Johnson Approach: a Systematic Investigation, J. Chem. Phys. 138, 134115(2013).
  5. 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).
  6. 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).
  7. 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).
  8. 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. 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).
  2. 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).
  3. Hong Jiang, First-principles approaches for strongly correlated materials: a theoretical chemistry perspective (Invited Review), Int. J. Quantum Chem. 115,722-730 (2015).
  4. 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).
  5. 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).
  6. Hong Jiang*, Patrick Rinke and Matthias Scheffler, Electronic properties of lanthanide oxides from the GW perspective, Phys. Rev. B, 86, 125115(2012).
  7. 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).
  8. 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. 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).
  2. Hong Jiang, Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach, J. Phys. Chem. C 116,7664-7671(2012)
  3. 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).
  4. 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. 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).
  2. 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).
  3. 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.
  4. 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. 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).
  2. 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).
  3. 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 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) 2014.01-2016.12 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