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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 ...
Adaptive multi-stage integrators for optimal energy conservation in molecular simulations
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simulations. Given a simulation problem and a step size, the method automatically chooses the optimal scheme out of an available ...