Full Minimal Coupling All-Electron Real-Time TDDFT for X-Ray-Matter Interactions (calculation inputs, and data)
Abstract
This archive contains the FHI-aims software patch, input files, and real-time TDDFT output data underlying the figures of the paper "All-electron full minimal coupling in real-time TDDFT for beyond-dipole X-ray response" (Schacher et al., 2026). To use the code, unpack the fmc-260331-patch.tar.gz into the fhi-aims root directory and compile as normal. The patch includes code, instructions, documentation, tests, and examples. Full minimal coupling (FMC) propagates the electrons in a spatially varying vector potential A(r,t), retaining the paramagnetic (j·A) and diamagnetic (A²) beyond-dipole couplings and resolving the induced current in reciprocal space. The deposit covers four benchmarks: - benzene_CK — carbon K-edge, beyond-dipole vs full-minimal-coupling response (20 runs)- thiophene_SC — sulfur and carbon edges, diamagnetic/paramagnetic current-channel crossover, with propagation-time convergence and lifetime-broadening tests (49 runs)- diamond_SHG — symmetry-forbidden forward second-harmonic generation at 1 keV and its intensity scaling (34 runs)- ostrom_ORu — CO oxidation on Ru(0001) at the oxygen K-edge; FMC on a metallic catalytic surface (90 runs) Each run directory is self-contained: FHI-aims control.in and geometry.in inputs plus the real-time TDDFT outputs (macroscopic and G-resolved currents, dipole, energies, and beam vector potential). Also included are the Python analysis and figure-generation scripts and the figure PDFs. All calculations used FHI-aims version 250822 with the spatial-vector-potential (full-minimal-coupling) implementation. For reproducibility, the paper-era binary recipe, file formats, and the benchmark-to-figure map are documented in README.md. The full-minimal-coupling code is to be added to the main branch of FHI-aims. Until then, a patch is available upon request from the authors. Released under CC-BY-4.0. Please cite the associated publication and this archive.
