Projection-based model order reduction onto an SVD-learned subspace reproduces water QMD trajectories with visual agreement to high-fidelity DFT, but only within the sampled configuration domain.
Projection-based model reduction for coupled conduction—enclosure radiation systems.Journal of Heat Transfer, 144(6):062101, 2022
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Model Order Reduction for Quantum Molecular Dynamics
Projection-based model order reduction onto an SVD-learned subspace reproduces water QMD trajectories with visual agreement to high-fidelity DFT, but only within the sampled configuration domain.