Frequency-dependent PIMD weight functions from CP2K

This dataset contains frequency-dependent weight functions extracted from CP2K simulations and used for kernel-based post-processing of path-integral molecular dynamics (PIMD) trajectories.The weight functions are organized by bead number (P = 64–2048) and are provided as plain text files. They were generated using CP2K input files included in this repository and are compatible with approaches based on generalized Langevin dynamics and quantum thermal bath formalisms.These data were used in the context of the path-integral generalized smoothed trajectory analysis (PIGSTA) method, which enables improved bead-number convergence and internal consistency checks for quantum nuclear effects in atomistic simulations. The provided scripts allow users to reproduce the weight functions or generate additional ones for other bead numbers using CP2K.The dataset is intended for reuse in post-processing, methodological development, and benchmarking of path-integral acceleration and filtering schemes.