Computational facilities

Currently, all our quantum chemical calculations are performed at ARCHER2 - the UK National Supercomputing Service and Sulis@Warwick University. Some of the other computing facilities we used previously are listed below:

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We acknowledge the use of Cirrus UK National Tier-2 HPC Service at EPCC (http://www.cirrus.ac.uk) funded by the University of Edinburgh and EPSRC (EP/P020267/1)

National Cost: £33,384.96

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Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202, EP/R029431, EP/T022213)

ARCHER has now retired. We thank Archer for its great service. We had great fun working with you.

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ARCHER - UK National supercomputing facility

Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202, EP/R029431).

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HPC Midlands Plus

  1. We acknowledge the use of Athena at HPC Midlands+, which was funded by the EPSRC on grant EP/P020232/1, in this research, via the EPSRC RAP call of spring 2018.

    National Cost: £21,772

  2. We acknowledge the use of Athena at HPC Midlands+, which was funded by the EPSRC on grant EP/P020232/1, in this research, via the EPSRC RAP call of spring 2019.

    National Cost: £53,304

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Supercomputer wales

Via our collaboration with Dr. David J. Willock at the University of Cardiff