This repository contains input and analysis scripts supporting the findings of Self-interaction and transport of solvated electrons in molten salts, by P. Pegolo, S. Baroni, and F. Grasselli.

Contents:

• analysis.ipynb: Jupyter notebook with the scripts to obtain the figures in the article.
• AIP.mplstyle: matplotlib style used in the notebook.
• RPDF
  • PBE
    • gofr_<s>_<n>.dat: nth block of the mixed radial pair distribution function of the bipolaron and species s = Na, Cl, NaCl. PBE simulation.
  • PBE0
    • gofr_<s>_<n>.dat: nth block of the mixed radial pair distribution function of the bipolaron and species s = Na, Cl, NaCl. PBE0 simulation.
• fluxes
  • charge_flux.<func>.<type>.dat: Charge flux of type=OS (ionic flux with integer charges), bipolaron, polarization (ab initio polarization flux), topological (OSs + Wannier center of the bipolaron) computed from a func=PBE,PBE0 trajectory
  • local_flux.npy: NumPy binary file containing the local flux up to different cut-off distances
• cp2k_inputs
  • input_PBE: sample input of CP2K to conduct an ab initio molecular dynamics simulation of Na-NaCl with PBE functional
  • input_PBE0: sample input of CP2K to conduct an ab initio molecular dynamics simulation of Na-NaCl with PBE0 functional
• trajectories
  • NaCl_bip.PBE.extxyz: PBE trajectory of Na-NaCl and the bipolaron
  • NaCl_bip.PBE0.extxyz: PBE0 trajectory of Na-NaCl and the bipolaron