About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
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Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
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Presentation Title |
Accelerating Semiconductor Design with DFT and Deep Learning: Multiscale Modeling with Quantum Mechanical Accuracy |
Author(s) |
Daniel Wines, Brian DeCost, Kamal Choudhary |
On-Site Speaker (Planned) |
Daniel Wines |
Abstract Scope |
The U.S. CHIPS Act has provided critical support for advancing the U.S. semiconductor industry, with machine learning models emerging as critical tools for this effort. Our study focuses on utilizing machine learning force fields (MLFFs) (specifically graph-neural network-based architectures) to bridge the gap in multiscale modeling, with the goal of achieving quantum mechanical accuracy at reduced computational costs for larger systems. Universal MLFFs (uMLFFs) such as MatGL, ALIGNN-FF, CHGNet, and MACE show promise for a variety of applications but lack comprehensive benchmarking for semiconductor materials and interfaces (with and without defects). This talk will discuss benchmarking of pretrained uMLFFs for properties such as defect formation energy, thermal conductivity, surface and interface properties and amorphous properties for over 50 semiconductors. Finally, we went on to develop a tailored density functional theory (DFT) dataset for GaN-based technologies, scratch training and fine-tuning various uMLFF models on our data. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Modeling and Simulation, Computational Materials Science & Engineering |