Monday 24th May 2021
The MMM DDWG met to hear talks from case study champions outlining:
* A brief introduction and why the problem requires an exascale approach
* The impact if achieved
* Software challenges; timelines and effort required to become exascale ready
* Who (and size of community) would benefit if running this type of calculation was possible
* Possibility for interactions with other MMM case studies, as well as communities outside MMM
A1 Structure prediction (Scott Woodley, UCL)
C3 Thermal conductivity of liquid metals (Matt Probert, York/UKCP)
B1 multiple replicas and activated processes in membrane neuro-receptors (Carla Molteni, KCL)
B2 Solution chemistry, nucleation and crystal growth (John Harding, Sheffield)
Non-equilibrium systems: Modelling electrochemical systems in operando (Clotilde Cucinotta, Imperial)
C2 Theoretical Spectroscopy of molecules in solution (slides from Nick Hine, Warwick; presented by Chris-Kriton Skylaris, Southampton)
D1 Strongly correlated materials (Mark van Schilfgaarde, KCL)
QMC at exascale (Dario Alfe and Andrea Zen, UCL)
E1 Predicting structure with defects (Keith Mckenna, York)
E2 Drug discovery with DFT (Chris-Kriton Skylaris, Southampton)
E3 Interphases in batteries (Qiong Cai, Surrey)
F1 Predictive computational catalysis (Andy Logsdail, Cardiff)
F2 Predictive modelling of materials failure (James Kermode, Warwick)
Towards electronic coarse-graining of condensed matter (Vlad Sokhan, STFC)
F4 Inter- and multiscale simulations in high-throughput workflows (Andrey Brukhno, STFC)