Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential - Anniés, Simon; Panosetti, Chiara; Voronenko, Maria; Mauth, Dario; Rahe, Christiane; Scheurer, Christoph (Materials, 2021)
Keywords: Anodes; Charging; Computational efficiency; Computing costs; Dendritic structure; Density functional theory; Dispersion; Electrode materials; Electrostatics; Free energy; Gaussian process; Graphene; Graphite; Heat of formation; Intercalation compounds; Investigations; Lithium-ion batteries; Machine learning; Mesoscale phenomena; Phase transitions; Rechargeable batteries; State of charge