Accelerating Electron Dynamics Simulations through Machine Learned Time Propagators
Autor: | Shah, Karan, Cangi, Attila |
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Rok vydání: | 2024 |
Předmět: | |
Druh dokumentu: | Working Paper |
Popis: | Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT based electron dynamics simulations using autoregressive neural operators as time-propagators for the electron density. By leveraging physics-informed constraints and high-resolution training data, our model achieves superior accuracy and computational speed compared to traditional numerical solvers. We demonstrate the effectiveness of our model on a class of one-dimensional diatomic molecules. This method has potential in enabling real-time, on-the-fly modeling of laser-irradiated molecules and materials with varying experimental parameters. Comment: 9 pages, 5 figures |
Databáze: | arXiv |
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