Data for "rhodent: A Python package for analyzing real-time TDDFT response"

This upload includes the data presented and analyzed in the article "rhodent: A Python package for analyzing real-time TDDFT response" by Jakub Fojt, Tuomas P. Rossi, and Paul Erhart.

The codes for reproducing the data are provided at doi:10.5281/zenodo.17612626. Part of the data are time-dependent density-functional theory output files
generated using GPAW. The other part of the data are files generated by rhodent by processing the GPAW files.

Additionally, benchmark results presented in the same article, and the codes to reproduce them, are provided at https://doi.org/10.5281/zenodo.18119555.

The upload consists of a flat structure, with large files that can be downloaded individually, if necessary. Each data file is prefixed by a descriptor for the system that it pertains to. There are three such systems:

• A 201-atom aluminium nanoparticle (prefix `Al201`).
•  A 201-atom aluminium nanoparticle between two benzene molecules (prefix `Al201benzene`).
•  A 201-atom silver nanoparticle with a CO molecule nearly adsorbed to its (111) surface (prefix `Ag201CO`).

There are 17 different type of files in the stucture.

There is one type of atomic structure file used as input for the GPAW calculations.

• `structure.xyz`:

Five types of files are generated with GPAW:

• `dm.dat`: Time-dependent dipole moments file.
• `gs.gpw`: Wave function file with minimal (occupied) set of Kohn-Sham states.
•  `gs_unocc.gpw`: Wave function file, including all unoccupied Kohn-Sham states.
•  `ksd.ulm`: Kohn-Sham decomposition file, with, e.g., information about transition dipole moments of Kohn-Sham states.
• `wfs.ulm`: Time-dependent wave functions file.

Eleven types of files are generated with rhodent, using the GPAW files as input.
Not all types of files are present for all systems.

• `dipole.npz`: Induced dipole moment in the time domain, and its spatial decomposition.
•  `dos.dat`: Density of states.
•  `energy.npz`: Time-evolution of energies.
•  `energy_tcm.npz`: Transition contribution maps to energies, at selected times.
•  `hcdist_proj.dat`: Hot-carrier distributions, and their spatial decompositions.
•  `hctotals_proj.dat`: Total number of hot carriers, by pulse frequency, and their spatial decompositions.
•  `pdos.dat`: Projected density of states.
•  `polarizability.npz`: Polarizability in the frequency domain, and its spatial decomposition.
•  `spectrum.dat`: Optical spectrum.
•  `tcm.npz`: Transition contribution map to the polarizability, optical spectrum and their spatial decompositions.
•  `voronoi.ulm`: Spatial (Voronoi) mapping of Kohn-Sham states, needed to construct spatial decompositions.