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Poster
in
Workshop: AI for Science: Scaling in AI for Scientific Discovery

Accelerating Electron Dynamics Simulations through Machine Learned Time Propagators

Karan Shah · Attila Cangi

Keywords: [ neural operators ] [ Physics-informed machine learning ] [ Electron Dynamics ] [ Time-Dependent Density Functional Theory ]


Abstract:

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 accelerating 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.

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