Supercomputing simulations of advanced materials

Royal Society Publishing has recently published special issue of Philosophical Transactions A entitled Supercomputing simulations of advanced materials
Organised and edited by Scott M Woodley, C Richard A Catlow, Nora H De Leeuw and Angelos Michaelides.

The development and optimisation of materials is critical to several contemporary scientific and technological challenges, including renewable energy technologies, novel catalytic routes to sustainable fuels and chemicals and electronic technologies. Computational modelling now plays an essential role in materials science and is used in an increasingly predictive manner. The power of modelling techniques continues to grow with the expansion of the capabilities of the computational hardware and the developments in algorithms and software. The growth of Artificial Intelligence (AI) and Machine Learning (ML) tools is also having a growing impact on the field. The articles in this theme issue, based on a successful Royal Society Discussion Meeting held in 2022, show how the materials modelling community is effectively exploiting the latest developments in computer hardware and software and how the horizons of the field continue to expand.

This theme issue is based on a Royal Society Discussion meeting which took place in June 2022.

For more information and to read the articles visit 

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