Supporting Data - Size Effect on Ultrafast Dynamics of the Photoexcited ⁷Be Electron in ⁷Be@C₂ₙ (2n = 60, 70, and 80)

The study employs the time-dependent Kohn-Sham (TD-KS) formalism within the NAMD framework to elucidate the size-dependent regulation mechanism of the fullerene cage on the excited-state dynamics.【Computational Workflow and File Contents】The dataset is organized according to the following computational workflow:1. Initial Structure Optimization: Ground-state geometry optimization input and output files for the three systems.2.

NVT Dynamics: Canonical ensemble molecular dynamics simulations for finite-temperature initial configuration sampling.3. NVE Dynamics: Microcanonical ensemble molecular dynamics simulations to generate initial conditions for the NAMD trajectories.4. SCF Single-Point Calculations: Self-consistent field single-point calculations on the final snapshots of the NVT trajectories to obtain molecular orbital information.5.

NAMD Simulations: Non-adiabatic molecular dynamics simulations, including core output data such as electronic state population evolution and non-adiabatic couplings.【Important Note】To manage the dataset size, some bulky intermediate files (e.g., wavefunction files) have been filtered out. To fully reproduce the results, please re-run the corresponding computational steps using the provided input files.