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Multiscale Methods for Improved Interatomic Potentials

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

13.00-16.00 in CS1.01, Computer Science Building

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

The event will run from 13:00 to 16:00, starting with lunch. We plan for a number of 20 minute contributed talks (including questions) followed by a general discussion to identify opportunities for collaboration.


13:00-13:30 Lunch
13:25-13:30 Welcome
13:30-13:50 Vlad Sokhan (NPL) Multiscale modelling using electronically coarse-grained approach [Slides]
13:50-14:10 Peter Brommer (Engineering) Sequential Multiscale Modelling: Bridging the DFT-Empirical Scale Gap [Slides]
14:10-14:30 Phytos Neophytou (Engineering) Multiscale modelling needs for transport problems [Slides]
14:30-14:50 Huajie Chen (Mathematics) QM/MM methods for crystalline defects [Slides]
14:50-15:10 David Wild (Systems Biology) Efficient Parameter Estimation of Generalizable Coarse-Grained Protein Force Fields Using Contrastive Divergence [Slides]
15:10-15:30 Letif Mones (Mathematics) Gaussian Approximation Potential for Multiscale Methods: Investigation of Dynamics of Organic Molecules in Enzymatic Environment [Slides]
15:30-15:50 Gareth Richings (Chemistry) On-the-Fly Potential Energy Surfaces for Molecular Quantum Dynamics [Slides]
15:50-16:00 Closing Discussion

multiscale_002.pngMultiscale materials modelling (Image credit: Gábor Csányi, Cambridge)