Test data for the rhodent package
https://doi.org/10.5281/ZENODO.14832607
This record contains data that is required by some of the unit- and integration tests of the rhodent package. The data is generated using density functional theory (DFT) and real-time time-dependent DFT (rt-TDDFT) for systems consisting of hydrogen dimers, linear chains of sodium atoms, and linear chains of silver atoms. The GPAW code is used for the calculations. The data consists of ground state wave functions, the Fourier transform of Kohn-Sham density matrices in response to a delta-kick, and the time-evolution of the wave functions in response to a sinc-shaped pulse.
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Chalmers University of Technology