Abstract:The potential energy surface (PES) of a charge carrier in a host crystal is an important concept to fundamentally understand ionic conduction. Such PES evaluations, especially by density functional theory (DFT) calculations, generally require vast computational costs. This chapter introduces a novel selective sampling procedure to preferentially evaluate the partial PES characterizing ionic conduction. This procedure is based on a machine learning method called the Gaussian process (GP), which reduces computat… Show more
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