3 papers
math.NA2026
A Reduced Order Model approach for First-Principles Molecular Dynamics Computations
Siu Wun Cheung, Youngsoo Choi, Jean-Luc Fattebert +2
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham…
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…
math.NA2025
Theory and numerics of subspace approximation of eigenvalue problems
Siu Wun Cheung, Youngsoo Choi, Seung Whan Chung +3
Large-scale eigenvalue problems arise in various fields of science and engineering and demand computationally efficient solutions. In this study, we investigate the subspace approx…