2026-06-02T12:31:11Z
https://rodare.hzdr.de/oai2d
oai:rodare.hzdr.de:3994
2025-09-24T09:44:54Z
openaire_data
user-rodare
true
3.1
HZDR.RODARE
10.14278/rodare.3994
Shah, Karan
0000-0002-5480-2880
CASUS, HZDR
Cangi, Attila
0000-0001-9162-262X
CASUS, HZDR
Dataset for Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations
Rodare
2025
Physics-informed machine learning
TDDFT
RT-TDDFT
Fourier Neural Operators
2025-09-24
en
https://rodare.hzdr.de/record/3994
10.48550/arXiv.2508.16554
https://www.hzdr.de/publications/Publ-41882
10.14278/rodare.3993
https://rodare.hzdr.de/communities/rodare
2025_09_24
Creative Commons Attribution 4.0 International
Open Access
<p>This repository contains the dataset supporting the paper "Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations" 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 time propagators for electron density evolution.</p>