Supporting data for "Electronic Structure and Reactive Molecular Dynamics Simulations for Modelling Solid-state Batteries"

This dataset contains supporting data for the Ph.D. thesis "Electronic Structure and Reactive Molecular Dynamics Simulations for Modelling Solid-state Batteries".

The dataset includes 135 source data files organized in a hierarchical directory structure, primarily consisting of:

1. Electronic structure data (Chapter 3):
2. • Band structure data for Li, LiPON, and LiCoO₂ materials
   • Electrostatic potential calculations for bulk and slab models
   • Local density of states (LDOS)
   • Various visualization scripts for band structures and electronic properties
3. Reactive molecular dynamics simulations (Chapter 4):
4. • Diffusion and transport properties
   • Charge distribution data for various materials
   • Potential energy surfaces
   • Mechanical properties (bulk modulus)
   • Solid-electrolyte interphase (SEI) formation studies
   • Computational performance benchmarks