Atomistic Computer Modelling of Materials: Simulating and Sampling

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Description

This lecture introduces atomistic computer modelling of materials, focusing on potentials and importance sampling. It covers simulating and sampling in the canonical ensemble, classical dynamics of atoms and molecules, constructing models for potentials, the curse of dimensionality in statistical averaging, and sampling by enumeration.

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Atomistic Computer Modelling of Materials: Simulating and Sampling

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