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The study of ion transport in electrochemically active materials for energystorage systems requires simulations on quantum- atomistic- and mesoscales. Themethods accessing these scales not only have to be effective but also wellcompatible to provide a full description of the underlying processes. Wepropose to adapt the Generalized Shadow Hybrid Monte Carlo (GSHMC) method toatomistic simulation of ion intercalation electrode materials for batteries.The method has never been applied to simulations in solid state chemistry butit has been successfully used for simulation of biological macromolecules,demonstrating better performance and accuracy than can be achieved with thepopular molecular dynamics (MD) method. It has been also extended tosimulations on meso-scales, making it even more attractive for simulation ofbattery materials. We combine GSHMC with the dynamical Core-Shell model toincorporate polarizability into the simulation and apply the new ModifiedAdaptive Integration Approach, MAIA, which allows for a larger time step due toits excellent conservation properties. Also, we modify the GSHMC method,without losing its performance and accuracy, to reduce the negative effect ofintroducing a shell mass within a dynamical shell model. The proposed approachhas been tested on olivine NaFePO4, which is a promising cathode material forNa-ion batteries. The calculated Na-ion diffusion and structural propertieshave been compared with the available experimental data and with the resultsobtained using MD and the original GSHMC method. Based on these tests, we claimthat the new technique is advantageous over MD and the conventional GSHMC andcan be recommended for studies of other solid-state electrode and electrolytematerials whenever high accuracy and efficient sampling are critical forobtaining tractable simulation results.

Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO4