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Using classical density functional theory for long-time simulation in materials science

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Paul Tupper (McGill, Montreal)

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Résumé. I will present a general scheme for performing long-time simulation of materials at the atomic level. The method involves describing the dynamics of time-averaged particle densities with nonlinear parabolic PDEs. To make the approach practical it is necessary to have efficient numerical methods for these equations. I will discuss what methods we are using now and how we would like to improve them.

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