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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…
physics.comp-ph2024
Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
Jean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein +6
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Ra…