👤 Albert Thie

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Machine-Learning Adaptivity, DFT-Level Accuracy, and Semi-Empirical Quantum-Chemistry Speed with Neural-Network Extended Tight-Binding

Yufan Xia, Joshua Soon, Albert Thie +1 more · 2025 · · added 2026-04-22
no PDF DOI: 10.26434/chemrxiv-2025-chlcc-v2
density functional theory machine learning neural networks quantum chemistry semi empirical methods tight binding xtb