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Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
Escribano, B.; Lozano, A.; Radivojevic, T.; Fernández-Pendás, M.; Carrasco, J.; Akhmatskaya, E.
(2017-03-07)
(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 ...
Combining stochastic and deterministic approaches within high efficiency molecular simulations
Escribano, B.; Akhmatskaya, E.; Mujika, J.I. (2013-12-31)
; Mujika, J.I. (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). ...