Hybrid atomistic modelling schemes aim to combine the lengthscale and timescale capabilities of simulations performed using empirical potentials with the accuracy of first principles calculations. However, there are considerable challenges to developing a hybrid atomistic modelling scheme that can describe materials processes. In this article, we outline some of these challenges and describe a scheme we have developed that overcomes some of these.
CITATION STYLE
Payne, M., Csányi, G., & De Vita, A. (2005). Hybrid Atomistic Modelling of Materials Processes. In Handbook of Materials Modeling (pp. 2763–2771). Springer Netherlands. https://doi.org/10.1007/978-1-4020-3286-8_158
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