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Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum-, atomistic- and meso-scales. The methods accessing these scales not only have to be effective but ...
Combining stochastic and deterministic approaches within high efficiency molecular simulations
Generalized Shadow Hybrid Monte Carlo (GSHMC) is a method for molecular simulations that rigorously alternates Monte Carlo sampling from a canonical ensemble with integration of trajectories using Molecular Dynamics (MD). ...