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physics.chem-ph2025
Model Order Reduction for Quantum Molecular Dynamics
Siu Wun Cheung, Youngsoo Choi, Jean-Luc Fattebert +1
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides h…
physics.comp-ph2025
Generative Latent Space Dynamics of Electron Density
Yuan Chiang, Youngsoo Choi, Daniel Osei-Kuffuor
Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spe…