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Multiscale hybrid simulation methods for material systems

by: Gabor Csányi, T. Albaret, G. Moras, M. C. Payne, A. De Vita
Journal of Physics: Condensed Matter, Vol. 17, No. 27. (24 June 2005), pp. R691-R703, doi:10.1088/0953-8984/17/27/r02  Key: citeulike:243489

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Abstract

We review recent progress in the field of multiscale hybrid computer simulations of materials, and present an overview of a novel scheme that links arbitrary atomistic simulation techniques together in a truly seamless manner. Rather than constructing a new hybrid Hamiltonian that combines different models, we use a unique short range classical potential and continuously tune its parameters to reproduce the atomic trajectories at the prescribed level of accuracy throughout the system.


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