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News in the Centre for Scientific Computing

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

PDESoft 2016 4-8 July

Third announcement and extended call for abstracts:


PDESoft provides a forum for the developers and users of open source tools

solving the diverse stages of the numerical solution of Partial Differential Equations

to exchange the latest developments and discuss future ideas.

PDESoft 2016 will be held at the University of Warwick, UK. The main

conference will run from July 4 to 6, while July 7 and 8 are dedicated to

coding days, where developers can work on joint projects.

We are happy to announce that Chris Cantwell, Stéphanie Chaillat-Loseille,

Katy Huff, and Andreas Klöckner agreed to give keynote talks.


The call for abstracts has been extended until April 22nd:

Thu 14 Apr 2016, 08:56 | Tags: CSC, Conferences, Discussion, Events, Research

Warwick Interdisciplinary Surface Science Symposium - 3rd June

Registration is free and includes lunch/refreshments.

Poster places and PhD/PDRA talk slots are available (abstract deadline: Friday 13th May).

Talks will include
- international guest speaker, Susan Stipp (leader of the NanoGeoScience Group, University of Copenhagen)
- Warwick academics: Gavin Bell, Neil Wilson and Stefan Bon

Place: B204/05, Science Concourse

Date: Friday 3rd June

Time: 11.30am -6pm
For more info and to register follow link above


Thu 14 Apr 2016, 08:20 | Tags: CSC, Conferences, Discussion, Events, Research

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