Supporting data for "Electronic Structure and Reactive Molecular Dynamics Simulations for Modelling Solid-state Batteries"
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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:<b>Electronic structure data (Chapter 3)</b>:Band structure data for Li, LiPON, and LiCoO<sub>2</sub> materialsElectrostatic potential calculations for bulk and slab modelsLocal density of states (LDOS) Various visualization scripts for band structures and electronic properties<b>Reactive molecular dynamics simulations (Chapter 4)</b>:Diffusion and transport propertiesCharge distribution data for various materialsPotential energy surfacesMechanical properties (bulk modulus)Solid-electrolyte interphase (SEI) formation studiesComputational performance benchmarks
