Model Order Reduction for Quantum Molecular Dynamics
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We present a data-driven approach using model reduction to accelerate Kohn-Sham Density Functional Theory (DFT) simulations. By identifying and leveraging a low-dimensional subspace, our method efficiently computes electronic wavefunctions and their dynamics, which are critical for understanding how matter responds to external forces. This approach drastically reduces the computational cost of simulating quantum wave phenomena in large-scale systems, enabling high-fidelity solutions for problems previously considered intractable, such as complex molecular dynamics. This work was performed at Lawrence Livermore National Laboratory and partially funded by Laboratory Directed Research and Development (LDRD) Program by the U.S. Department of Energy (24-ERD-035). Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344.
