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 approaches (GW and DFT-based) to electronic band structure and optical properties of materials

1. Xingyi Liu, Xiaowen Gao, Lin Xiong, Shuoxue Li, Yu Zhang, Qi Li, Hong Jiang*, Dongsheng Xu*, A-site coordinating cation engineering in zero-dimensional antimony halide perovskites for strong self-trapped exciton emission, SmartMat, in press (2023).
2. Long Zhang, Shuoxue Li, Huaiyang Sun, Yuanyuan Fang, Yonggang Wang, Kai Wang*, Hong Jiang*, Laizhi Sui*, Guorong Wu, Kaijun Yuan, Bo Zou*, Manipulating Lone-Pair-Driven Luminescence in 0D Tin Halides by Pressure-Tuned Stereochemical Activity from Static to Dynamic, Angew. Chem.Int. Ed. 62(46),e202311912(2023).
3. Huai-Yang Sun, Lin Xiong and Hong Jiang*, Towards first-principles approaches for mechanistic study of self-trapped exciton luminescence,  Chem. Phys. Rev. 4, 031302 (2023).
4. Lin Xiong, Huaiyang Sun, Shuoxue Li, and Hong Jiang*, First-Principles Investigation on the Stability, Electronic Structure, and Exciton Self-Trapping Mechanism of 0D and 1D Cs3Cu2Cl5 , J. Phys. Chem. C, 19, 9113–9120 (2023).
5. Huai-Yang Sun, and Hong Jiang*, Combined DFT and wave function theory approach to excited states of lanthanide luminescent materials: A case study of LaF3:Ce³⁺, J. Ch. Chem. Soc. 70(3), 604-617 (2023).
6. Long Zhang, Shuoxue Li, Huaiyang Sun, Qiwen Jiang, Yue Wang, Yuanyuan Fang, Ying Shi, Defang Duan, Kai Wang*, Hong Jiang*, Laizhi Sui*, Guorong Wu, Kaijun Yuan, Bo Zou*, Revealing the Mechanism of Pressure-Induced Emission in Layered Silver-Bismuth Double Perovskites, Angew. Chem. Int. Ed. 62(14) e202301573 (2023)
7. Tong Shen, Xiao-Wei Zhang, Min-Ye Zhang, Hong Jiang* and Xin-Zheng Li*, Accurate GW0 band gaps and their phonon-induced renormalization in solids, Chin. Phys. B, 37, 117101 (2021).
8. Min-Ye Zhang and Hong Jiang*, Accurate Prediction of Band Structure of FeS2: A Hard Quest of Advanced First-Principles Approaches,Frontiers of Chemistry, 9, 747972 (2021).
9. Huai-Yang Sun, Shuo-Xue Li, and Hong Jiang*, Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO₂, Phys. Chem. Chem. Phys. 23, 16296-16306(2021)
10. Yu Zhang, Xingyi Liu, Huaiyang Sun, Jinxia Zhang, Xiaowen Gao, Chuang Yang, Qi Li, Hong Jiang*, Juan Wang*, andDongsheng Xu*,Strong Self-Trapped Exciton Emissions in Two-dimensional Na-InHalide Perovskites Triggered by Antimony Doping,Angew. Chem. Int. Ed. 60, 7587-7592 (2021).
11. 孙怀洋，蒋鸿*，稀土发光材料理论计算方法研究现状，《中国稀土学报》39(3), 350-375 (2021).
12. 蒋鸿*, 张旻烨, 材料电子能带结构计算的密度泛函理论方法, 《中国科学:化学》 50(10), 1344-1362 (2020).
13. Tong Shen, Xiao-Wei Zhang, Honghui Shang, Min-Ye Zhang, Xinqiang Wang, En-Ge Wang, Hong Jiang*, Xin-Zheng Li*, The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride, Phys. Rev. B 102, 045117 (2020).
14. Min-Ye Zhang, Zhi-Hao Cui, Yue-Chao Wang, Hong Jiang*, Hybrid functionals with system-dependent parameters: conceptual foundation and methodological developments, WIREs Computational Molecular Science DOI:10.1002/wcms.1476(2020).
15. Mengqi Zeng,Jinxin Liu, Lu Zhou, Rafael G. Mendes, Yongqi Dong, Min-Ye Zhang,Zhi-Hao Cui, Zhonghou Cai, Zhan Zhang, Daming Zhu, Tieying Yang, Xiaolong Li, Jianqiang Wang, Liang Zhao, Guoxian Chen, Hong Jiang, Mark H. Rümmeli, Hua Zhou* and Lei Fu*, Bandgap tuning of two-dimensional materials by sphere diameter engineering, Nature Materials 19,528–533(2020).
16. Xi Xu and Hong Jiang*, Anion order in perovskite oxynitrides AMO₂N (A = Ba, Sr, Ca; M = Ta, Nb): a first-principles based investigation, RSC Advances 10, 24410-24418(2020).
17. Xingyi Liu, Xi Xu, Ben Li, Yongqi Liang, Qi Li, Hong Jiang* and Dongsheng Xu*, Sb-Doping Induced Highly Efficient Warm-White Emission in Indium-Based Zero-Dimensional Perovskites, CCS Chemistry, 2, 216-224 (2020).
18. Xingyi Liu,Xi Xu, Ben Li, Lanlan Yang, Qi Li, Hong Jiang*, Dongsheng Xu*, Tunable Dual-Emission in Monodispersed Sb³⁺/Mn²⁺ Codoped Cs₂NaInCl₆ Perovskite Nanocrystals through an Energy Transfer Process, Small 16, 2002547 (2020).
19. Min-Ye Zhang and Hong Jiang*,Electronic Band Structure of Cuprous and Silver Halides: a Numerically Accurate All-Electron GW Study, Phys. Rev. B. 100, 205123(2019) arXiv:1906.02472v1. (2019).
20. 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).
21. 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).
22. 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).
23. Hong Jiang* and Peter Blaha, GW with linearized augmented planewaves extended by high-energy local orbitals, Phys. Rev. B, 93,115203(2016).
24. Hong Jiang* and Yu-Chen Shen,Ionization potentials of semiconductors from first-principles, J. Chem. Phys. 139, 164114 (2013).
25. Hong Jiang, Band Gaps from the Tran-Blaha modified Becke-Johnson Approach: a Systematic Investigation, J. Chem. Phys. 138, 134115(2013).
26. 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).
27. 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).
28. Hong Jiang, Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach, J. Phys. Chem. C 116,7664-7671(2012)
29. 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).
30. Hong Jiang, Structural and electronic properties of ZrX2 and HfX2(X=S, and Se) from first principles calculations, J. Chem. Phys. 134, 204705 (2011)
31. 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).
32. 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. Yuhang Ai, Qiming Sun, and Hong Jiang*, Efficient Multiconfigurational Quantum Chemistry Approach to Single-Ion Magnets Based on Density Matrix Embedding Theory, J. Phys. Chem. Lett. 13, 10627-10634 (2022).
2. 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, 541-551 (2021).
3. Yue-Chao Wang and Hong Jiang*, Local screened Coulomb correction approach to strongly correlated d -electron systems, J. Chem. Phys.150,154116 (2019).
4. Hong Jiang,Revisiting the GW Approach to d- and f-electron Oxides, Phys. Rev. B, 97, 245132(2018).
5. 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).
6. 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).
7. 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.
8. 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).
9. 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).
10. Hong Jiang, First-principles approaches for strongly correlated materials: a theoretical chemistry perspective (Invited Review), Int. J. Quantum Chem. 115，722-730 (2015).
11. 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).
12. 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).
13. Hong Jiang*, Patrick Rinke and Matthias Scheffler, Electronic properties of lanthanide oxides from the GW perspective, Phys. Rev. B, 86, 125115(2012).
14. 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).
15. 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

First-principles-based approaches to configurationally disordered materials

1. Jun-Zhong Xie, Xue-Yuan Zhou, Hong Jiang*, Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials, J. Chem. Phys. ASAP (2022). 
2. Jun-Zhong Xie, Xu-Yuan Zhou, Dong Luan, and Hong Jiang*, Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence, J. Chem. Theory Comput. 18,3795–3804 (2022).
3. Xi Xu and Hong Jiang*, Cluster expansion based configurational averaging approach to bandgaps of semiconductor alloys , J. Chem. Phys. 150, 034102 (2019).
4. Xi Xu and Hong Jiang*,First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO2N, J. Mater. Chem. A. 7, 14583-14591 (2019)

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 Nanotubes，Phys. 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).

Theoretical study of heterogeneous catalytic systems

1. Jun-Zhong Xie and Hong Jiang*, Revealing carbon vacancy distribution on alpha-MoC_1-x surfaces by machine-learning force field aided cluster expansion approach, J. Phys. Chem. C  127(27), 13228-13237(2023).
2. Tao Cheng, Xin Tan, Lifang Chen, Xinshu Zhao, Fukue Kotegawa, Jin Huang,Yan Liu*, Hong Jiang*, Masafumi Harada*, and Yuan Wang*, A Robust Electrocatalyst for Oxygen Reduction Reaction Assembled with Pt Nanoclusters and a Melem-Modified Carbon Support, Energy Technol. 10, 2200680 (2022).
3. Yulv Yu, Yichen Cai, Minghui Liang, Xin Tan, Jin Huang, Fukue Kotegawa, Zezhou Li, Jihan Zhou, Hong Jiang*, Masafumi Harada and Yuan Wang*, Highly selective synthesis of multicarbon compounds by carbon dioxide hydrogenation over Pt nanocrystals anchoring Ru clusters, Catal. Sci. Technol. 12, 3786-3792 (2022).
4. Huabo Zhao, Hong Jiang, Meng Cheng, Quan Lin, Yijun Lv, Yao Xu, Junzhong Xie, Jinxun Liu, Zhuowu Me, and Ding Ma*, Boron adsorption and its effect on stability and CO activation of χ-Fe5C2 catalyst: an ab initio DFT study , Applied Catalysis A, General 627, 118382 (2021).
5. Dong Luan and Hong Jiang*,Theoretical Study of Surface Segregation and Ordering in Ni-based Bimetallic Surface Alloys, J. Chem. Phys. 154, 074702 (2021) .
6. Hanlin Huang Yu Jin, Zhigang Chai, Xianrui Gu, Yongqi Liang, Qi Li, Haichao Liu, Hong Jiang*, Dongsheng Xu*, Surface charge-induced activation of Ni-loaded CdS for efficient and robust photocatalytic dehydrogenation of methanol, Applied Catalysis B: Environmental 257,117869 (2019).
7. Kefa Shen, Dong Luan, Hong Jiang*, Fang Zeng, Bo Wei, Fei Pang, Jianping Ge*, NixCoy Nanocatalyst Supported by ZrO2 Hollow Sphere for Dry Reforming of Methane: Synergetic Catalysis by Ni and Co in Alloy, ACS Appl. Mater. Interfaces 11, 24078−24087(2019).
8. 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).
9. S. Lou, and H. Jiang*, Theoretical Study of Adsorption of Organic Phosphines on Transition Metal Surfaces, Molecular Physics (accepted)(2018).
10. 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).
11. 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).
12. 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).
13. 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).