September 24, 2025 Dataset Open Access

Shah, Karan; Cangi, Attila

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    <subfield code="a">&lt;p&gt;This repository contains the dataset supporting the paper &amp;quot;Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations&amp;quot; by Karan Shah and Attila Cangi. It comprises time-dependent density functional theory (TDDFT) simulations of one-dimensional diatomic molecules under laser excitation. The data is used to train and evaluate autoregressive Fourier Neural Operator (FNO) models that serve as ML&amp;nbsp;time propagators for electron density evolution.&lt;/p&gt;</subfield>
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