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

Description 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 filesgenerated using GPAW. The other part of the data are files generated by rhodent by processing the GPAW files. 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.xyzÖppnas i en ny tabb`: 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.