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My research lies at the interface of condensed matter physics and computational materials science. I use first-principles electronic-structure methods and non-equilibrium quantum dynamics simulations to understand and predict material behavior under external stimuli and extreme conditions, including electron–phonon coupling in quantum materials, defect/surface reaction mechanisms, and magnetic materials discovery. I also develop and apply quantum-computing and hybrid quantum–classical approaches to model ground-state and dynamical properties of correlated materials.
News
News
News (Oct. 17, 2026): Our paper has been accepted for publication in npj Computational Materials!
News (Feb 8, 2026): I have posted a new preprint on arXiv as the corresponding author, “CDW Gap Collapse and Weyl State Restoration in (TaSe₄)₂I via Coherent Phonons: A First-Principles Study” (arXiv:2602.07897), arxiv.org/abs/2602.07897 co-authored with Jigang Wang and Yong-Xin Yao. This work presents a first-principles investigation of how coherent lattice vibrations can be used to control quantum phases in a low-dimensional material, providing guidance for future ultrafast experiments.
Mission of the project
Mission of the project
Computational Approach to Understand Physics of Materials
Topological Material
Topological Material
Commun Phys 6, 297 (2023).
https://doi.org/10.1038/s42005-023-01415-6
Quantum Computing
Quantum Computing
Phys. Rev. Research 6, 033069
https://doi.org/10.1103/PhysRevResearch.6.033069
Nonlinear Phonon Coupling
Nonlinear Phonon Coupling
Heterogeneous Catalysis
Heterogeneous Catalysis
A description of an effort and why it matters
Questions?
Questions?
Contact tao.jiang at rice.edu to get more information on the project
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