CCP5 mini-workshop: Two-Temperature Molecular Dynamics
Monday 9th March 2020 at UKRI STFC Daresbury Laboratory (Keckwick Lane, Daresbury, Warrington, WA4 4AD, UK)
This one-day mini-workshop aims to bring together researchers working on two-temperature molecular dynamics (2T-MD), an atomistic modelling technique that incorporates electronic energy effects, to discuss developments in its theory, algorithms and applications. These may include - but are not limited to - implementation of 2T-MD in molecular dynamics (MD) codes, parameterisation of electronic properties, development of appropriate atomic force fields (including dependence on electronic temperature), and its scope in modelling materials subjected to radiation events.
2T-MD augments atomistic MD simulations by coupling them to the two-temperature model (TTM), which represents diffusion of electronic energy and energy transfers between electrons and atoms. This coupling enables MD to more accurately model energetic radiation events - e.g. particle collision cascades, laser beam irradiation - by taking account of both elastic ionic collisions and inelastic electron scattering. The available time and length scales make 2T-MD an attractive modelling method to look at both the immediate and long-term effects of radiation events on large-scale atomic structures.
The mini-workshop is aimed at any researcher who currently uses 2T-MD or would be interested in using 2T-MD for their research. Talks on any aspect of 2T-MD are welcome - titles and abstracts can be supplied in the mini-workshop registration form at https://www.ccp5.ac.uk/node/351
Registration deadline: Monday 2nd March 2020
Registration fee: No cost (tea/coffee and lunch supplied), but participants must cover their own travel costs
We would like to thank CCP5 for sponsoring this workshop and look forward to seeing you in Daresbury.
Michael Seaton, UKRI STFC Daresbury Laboratory
Samuel Murphy, Lancaster University