Now showing items 1-3 of 3
Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
(Theoretical Chemistry Accounts, 2017-03-07)
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
(Journal of Computational Physics, 2016-10-01)
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 ...
Combining stochastic and deterministic approaches within high efficiency molecular simulations
(Central European Journal of Mathematics, 2013-12-31)
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). ...