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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. (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 ...

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AuthorAkhmatskaya E. (1)Carrasco J. (1)Escribano B. (1)Fernández-Pendás M. (1)Lozano A. (1)Radivojevic T. (1)SubjectAdaptive integrators (1)Adiabatic Core-Shell model (1)
Enhanced sampling (1)
Hybrid Monte Carlo (1)
Molecular dynamics (1)Na-ion batteries (1)Shadow Hamiltonians (1)... View MoreDate Issued2017 (1)

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