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Multiscale Methods for Improved Interatomic Potentials

## Centre for Scientific Computing Discussion Session - 22nd June 2016

### Organised by James Kermode and Christoph Ortner

Multiscale materials modelling has enjoyed considerable progress in recent years, with practitioners of both concurrent and hierarchical approaches increasingly moving from method development through to simulations that enable predictions and comparison with experiment.

To narrow the focus, in this CSC discussion session, we will specifically talk about how multiscale materials modelling can be used to produce improved interatomic potentials and force fields. This will be interpreted in a broad sense, to include, e.g.:

- Parameterising force fields from density functional theory

- Fitting tight binding hopping integrals for transport calculations

- Machine learning for force fields and potentials

- How mathematical analysis of DFT could help produce improved potentials

Thu 28 Apr 2016, 12:42 | Tags: CSC, Discussion, Events, Research

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