Welcome to Qian group at Texas A&M University! Our research broadly covers materials theory and informatics to accelerate the discovery and design of novel materials. We develop first-principles electronic structure methods and atomistic simulation methods integrated with AI/machine learning approaches to enable theoretical predictions and fundamental understandings of the physical and chemical properties of quantum materials and functional materials, such as emergent quantum phases, coupled quantum processes and quantum transport, as well as electrical, thermal, magnetic, and optical properties.

Research Highlights

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang et al.
arXiv Preprint:2307.08423 (2023).
Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian
Haiyang Yu, Zhao Xu, Xiaofeng Qian, Xiaoning Qian, and Shuiwang Ji
Proceedings of the 40th International Conference on Machine Learning, PMLR 202, 2023.
Generalized Wilson loop method for nonlinear light-matter interaction
Hua Wang, Xiuyu Tang, Haowei Xu, Ju Li, and Xiaofeng Qian
npj Quantum Materials 7, 61 (2022).
Nonlinear Optical and Photocurrent Responses in Janus MoSSe Monolayer and MoS2–MoSSe van der Waals Heterostructure
Alex Strasser, Hua Wang, and Xiaofeng Qian
Nano Letters 22, 4145–4152 (2022).
Batch active learning for accelerating the development of interatomic potentials
Nathan Wilson, Nathan Wilson, Daniel Willhelm, Xiaoning Qian, Raymundo Arróyave, and Xiaofeng Qian
Computational Materials Science 208, 111330 (2022).
Competing Superior Electronic Structure and Complex Defect Chemistry in Quasi-One-Dimensional Antimony Chalcogenide Photovoltaic Absorbers
Baiyu Zhang and Xiaofeng Qian
ACS Applied Energy Materials 6, 053605 (2022)
Phase transitions in 2D materials
Wenbin Li, Xiaofeng Qian, and Ju Li
Nature Reviews Materials 6, 829–846 (2021)
Berry curvature memory through electrically driven stacking transitions
Jun Xiao, Ying Wang, Hua Wang, C. D. Pemmaraju, Siqi Wang, Philipp Muscher, Edbert J. Sie, Clara M. Nyby, Thomas P. Devereaux, Xiaofeng Qian, Xiang Zhang, and Aaron M. Lindenberg
Nature Physics 16, 1028-1034 (2020)
Ferroelectric nonlinear anomalous Hall effect in few-layer WTe2
Hua Wang and Xiaofeng Qian
npj Computational Materials 5, 119 (2019)
Ferroicity-driven nonlinear photocurrent switching in time-reversal invariant ferroic materials
Hua Wang and Xiaofeng Qian
Science Advances 5, eaav9743 (2019)
Light-Induced Activation of Forbidden Exciton Transition in Strongly Confined Perovskite Quantum Dots
Daniel Rossi, Hua Wang, Yitong Dong, Tian Qiao, Xiaofeng Qian, and Dong Hee Son
ACS Nano 12, 12436–12443 (2018)
Scalable and efficient Sb2S3 thin-film solar cells fabricated by close space sublimation
Liping Guo, Baiyu Zhang, Shan Li, Qian Zhang, Michael Buettner, Lin Li, Xiaofeng Qian, and Feng Yan
APL Materials 7, 041105 (2019)
Tunable Quasi‐One‐Dimensional Ribbon Enhanced Light Absorption in Sb2Se3 Thin‐film Solar Cells Grown by Close‐Space Sublimation
Liping Guo, Baiyu Zhang, Ying Qin, Dawen Li, Lin Li, Xiaofeng Qian, and Feng Yan
Solar RRL 2, 1800128 (2018)
Giant Optical Second Harmonic Generation in Two-Dimensional Multiferroics
Hua Wang and Xiaofeng Qian
Nano Letters 17, 5027-5034 (2017)
Two-dimensional multiferroics in monolayer group IV monochalcogenides
Hua Wang and Xiaofeng Qian
2D Materials 4, 015042 (2017)
Van der Waals Stacking-Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides
Junwei Liu, Hua Wang, Chen Fang, Liang Fu, and Xiaofeng Qian
Nano Letters 17, 467-475 (2017)
Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide
Hong Li, Alex W. Contryman, Xiaofeng Qian, Sina Moeini Ardakani, Yongji Gong, Xingli Wang, Jeffery M. Weisse, Chi Hwan Lee, Jiheng Zhao, Pulickel M. Ajayan, Ju Li, Hari C. Manoharan, and Xiaolin Zheng
Nature Communications 6, 7381 (2015)
Quantum spin Hall effect in two-dimensional transition metal dichalcogenides
Xiaofeng Qian, Junwei Liu, Liang Fu, and Ju Li
Science 346, 1344-1347 (2014)