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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)

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

Fernández-Pendás, M.; Akhmatskaya, E.

; Sanz-Serna, J.M. (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

Escribano, B.; Akhmatskaya, E.

; 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). ...

Molecular dynamics study on diamond nanowires mechanical properties: Strain rate, temperature and size dependent effects

Guo, J.; Wen, B.; Melnik, R.

; Yao, S.; Li, T. (2011-12-31)

Using molecular dynamics simulations, strain rate, temperature and size dependent mechanical properties of < 001 > orientation diamond nanowires are investigated. It is found that, for the same cross-sectional areas, ...