Development of hybrid quantum-classical simulation scheme for chemical reaction in nano-scale liquid-solid interface under electric field

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We have developed the divide-and-conquer-type, order-N real-space density-functional-theory (DC-RGDFT) code. Using the DC-RGDFT, we have performed the first-principles molecular dynamics simulation about the Li-ion transfer through the interface between the solid-electrolyte-interface and liquid electrolyte in the Li-ion battery to find the enhancement mechanism of the Li-ion transfer rate by the salt. Installing the DC-RGDFT to the hybrid quantum-classical code, a large-scale hybrid simulation is performed for the thermal diffusion of Li-ions in graphite with or without external electric field in the Li-ion battery.