Designing new materials, atom by atom
The predictive accuracy of computer-aided simulations of materials is evolving rapidly to become an essential tool in materials science research. Well-established theories, implemented into highly efficient software, running on the world’s fastest supercomputers, provide unprecedented opportunities to explore the vast landscape of atomic configurations by which novel materials can be formed. This has the potential to greatly accelerate the characterization, optimization and discovery of new advanced materials for renewable energy, efficient lighting, next generation electronics and quantum computing.
Research is multifaceted, ranging from foundational advances in theory, methods and algorithms, to real-world impact in grand challenge problems.
Microscopic characterization of structural, electronic, optical and transport properties of advanced materials
Energy materials: solar cells, energy-efficient lighting
Materials for power electronics: ultra-wide band gap materials
Nanomaterials: 2D materials and their heterostructures
Database driven search for new magnetic materials without rare earth elements
In-silico high-throughput materials screening
Current partnerships include collaborations with the group of Prof. Li Shi at the UT Department of Mechanical Engineering, the group of Prof. Chih-Kang Shih at the UT Department of Physics, the group of Alex Demkov, Dr. C.Z. Wang at Iowa State and Profs. Dave Sellmyer and Xiaoshan Xu at the University of Nebraska (collaboration details).
Nov. 12, 2021
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Aug. 19, 2021
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Oct. 19, 2020