Welcome to Materials Theory Group
Welcome
Our research focuses on the development and application of Materials Theory, Quantum Simulation, and AI for Science to accelerate the understanding, discovery, and design of novel quantum and functional 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, such as emergent quantum phases, coupled quantum processes and transport, electrical, thermal, magnetic, and optical properties.
PhD, MS, and UG Research Openings
We are looking for higly motivated PhD, master's, and undergraduate students interested in
quantum theory and simulation,
quantum computing and sensing,
atomistic modeling,
AI for physics, chemistry and materials science.
Students with a background in physics, chemistry, materials science, or computer science are encouraged to contact Prof. Xiaofeng Qian at feng@tamu.edu.
Group News
Congratulations to Alex Strasser for being selected to participate in the 73rd Lindau Nobel Laureate Meetings (Physics) in Germany this summer.
We are very excited to share a recent collaborative work with Prof. Qiong Ma's group at Boston College and Prof. Su-Yang Xu's group at Harvard University -- Dual quantum spin Hall insulator by density-tuned correlations in TaIrTe4. Nature 628, 515–521 (2024). The experimental findings verified our previous theoretical prediction of quantum spin Hall topological insulators in the family of van der Waals layered 1T'-MM'Te4 -- Van der Waals Stacking-Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides. Nano Letters 17, 467-475 (2017).
We are very delighted to share a collaborative work with Keqiang Yan, Cong Fu, Prof. Xiaoning Qian, and Prof. Shuiwang Ji on the Complete and Efficient Graph Transformers for Crystal Material Property Prediction. International Conference on Learning Representations (ICLR), accepted (2024).
Research Highlights
Acknowledgments
We are very grateful for the support from funding agencies and research collaborators.
