Solving the Energy and Materials Challenge through Computation
WHAT ARE WE DOING?
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1. Defect Physics
We develop approaches for defect calculation based on first-principles calculations and apply it to fundamental understanding and defect control of semiconductors, oxides and solar cell absorbers.
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2. Materials Design
We develop the scheme of high-throughput computing and machine learning and apply it to materials screening and design for renewable energy harvesting.
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3. AI Physics
We are focusing on the deep integration of AI and multi-scale physical modeling. By developing novel machine learning approaches such as graph neural networks and symbolic regression, we carry out in-depth analysis of material genomes and structure-property relationships, aiming to decipher the intrinsic laws governing material physical mechanisms.