TD-DFT Simulation Data: Trajectory Averaging Methodologies for Proton Stopping Power in Silver
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资源简介：
This dataset contains the input and output files (.fdf, .out, .TDETOT, .psf) generated with SIESTA for calculating the electronic stopping power of protons in a silver (FCC) lattice via Time-Dependent Density Functional Theory (TD-DFT). The files include the data for three trajectory averaging schemes evaluated in the study: Single Incommensurate Trajectory, Crystal Symmetry Sampling (10 paths), and Geometric Pre-sampling Method (7 paths).
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Zenodo创建时间：
2026-08-06
