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cond-mat.mtrl-sci2024
Accurate Description of Ion Migration in Solid-State Ion Conductors from Machine-Learning Molecular Dynamics
Takeru Miyagawa, Namita Krishnan, Manuel Grumet +3
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered…
cond-mat.mtrl-sci2023
Temperature-transferable tight-binding model using a hybrid-orbital basis
Martin Schwade, Maximilian J. Schilcher, Christian Reverón Baecker +2
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are ty…