Ab Initio Charge Transport of Ionic Fluids: Invariance Principles and Topological Invariants
Explore the intricacies of ab initio charge transport in ionic fluids through this 26-minute seminar by Dr. Federico Grasselli from EPFL. Delve into the combination of invariance principles of transport coefficients and charge-transport topological quantization to understand how ab initio electrical conductivity of ionic fluids can be calculated using time-independent integer oxidation numbers instead of time-dependent Born charge tensors. Learn about the topology-based definition of oxidation numbers in disordered materials, demonstrated through experiments on molten potassium chloride. Discover insights into non-stoichiometric systems and quantized charge transport without net ionic displacement. Gain a deeper understanding of the Green-Kubo theory of linear response and its application in equilibrium molecular dynamics simulations for extracting static electrical conductivity.