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Annual Report 2018 EPSRC Service Level Agreement with STFC for Computational Science Support FY 2017/18 Annual Report and Update on FY 2017/18 Work Plans June 2018 Page 1 of 111 Table of Contents Background ............................................................................................................................................. 5 STFC News ............................................................................................................................................. 7 CoSeC Project Office ........................................................................................................................... 8 • Project Office – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................... 8 • Project Office – Summary Report (1 April 2017 – 31 March 2018) ................................................ 10 • Project Office – 2018/19 Plans (1 April 2018 – 31 March 2019) .................................................... 11 • Project Office – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) ..................................... 11 CCP5 – Computer Simulation of Condensed Phases ........................................................................ 11 • CCP5 – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ................................................................ 12 • CCP5 – Summary Report (1 April 2017 – 31 March 2018) ............................................................. 14 • CCP5 –2018 / 19 Plans (1 April 2018 – 31 March 2019) ................................................................. 15 • CCP5 – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) ................................................... 17 CCP9 – Electronic Structure of Solids ................................................................................................ 17 • CCP9 – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ................................................................ 17 • CCP9 – Summary Report (1 April 2017 – 31 March 2018) ............................................................. 19 • CCP9 – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ................................................................ 19 • CCP9 – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) ................................................... 20 CCP-mag – Computational Multiscale Magnetism ........................................................................... 20 • CCP-mag – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .......................................................... 20 • CCP-mag – Summary Report (1 April 2017 – 31 March 2018) ....................................................... 21 • CCP-mag – 2018 / 19 Plans (1 April 2018 – 31 March 2019) .......................................................... 22 • CCPmag – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .............................................. 22 CCPNC – NMR Crystallography ......................................................................................................... 22 • CCPNC – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ............................................................. 22 • CCPNC – Summary Report (1 April 2017 – 30 September 2017) ................................................... 24 • CCPNC – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ............................................................. 24 • CCPNC – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) ................................................ 26 CCPQ – Quantum Dynamics in Atomic Molecular and Optical Physics ........................................... 26 • CCPQ – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ......................................................... 26 • CCPQ – Summary Report (1 April 2017 – 31 March 2018) ....................................................... 31 • CCPQ – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ......................................................... 32 • CCPQ – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .................................................. 33 CCP-Plasma – HEC-Plasma Physics .................................................................................................... 33 • CCP Plasma/HEC Plasma – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ................................. 33 • CCP Plasma/HEC Plasma – Summary Report (1 April 2017 – 31 March 2018) .............................. 34 • CCP Plasma/HEC Plasma – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ................................. 35 • CCPPlasma/HEC Plasma – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) ..................... 36 CCPi – Tomographic Imaging ............................................................................................................ 36 • CCPi – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ................................................................. 37 Page 2 of 111 • CCPi – Summary Report (1 April 2017 – 31 March 2018)............................................................... 38 • CCPi – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ................................................................. 39 • CCPi – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .................................................... 40 CCP-PET/MR - Positron Emission Tomography (PET) and Magnetic Resonance (MR) Imaging ...... 40 • CCP-PetMR – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ...................................................... 41 • CCP-PetMR – Summary Report (1 April 2017 – 31 March 2018) ................................................... 42 • CCP-PetMR –2018 / 19 Plans (1 April 2018 – 31 March 2019) ....................................................... 43 • CCPi – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .................................................... 43 CCPBioSim - Biomolecular Simulation at the Life Sciences Interface .............................................. 44 • CCPBioSim – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ....................................................... 44 • CCP-BioSim – Summary Report (1 April 2017 – 31 March 2018) ................................................... 45 • CCP-BioSim – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ...................................................... 46 • CCPBioSim – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .......................................... 47 MCC – Materials Chemistry Consortium ........................................................................................... 47 • MCC – 2017 / 18 Plans (1 April 2017 – 31 March 2018)................................................................. 47 • MCC – Summary Report (1 April 2017 – 31 March 2018) .............................................................. 50 • MCC – 2018 / 19 Plans (1 April 2018 – 31 March 2019)................................................................. 52 • MCC – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .................................................... 53 UKCP – UK Car-Parrinello Consortium .............................................................................................. 53 • UKCP – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ............................................................... 53 • UKCP – Summary Report (1 April 2017 – 31 March 2018) ............................................................. 54 • UKCP – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ............................................................... 55 • UKCP – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .................................................. 56 UK-COMES - UK Consortium on Mesoscale Engineering Sciences .................................................. 56 • UK-COMES – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ...................................................... 56 • UK-COMES – Summary Report (1 April 2017 – 31 March 2018) .................................................... 57 • UK-COMES – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ...................................................... 57 • UK-COMES – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020).......................................... 58 HEC Plasma Physics ........................................................................................................................... 58 HECBioSim ......................................................................................................................................... 58 • HECBioSim – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ....................................................... 58 • HECBioSim – Summary Report (1 April 2017 – 31 March 2018) .................................................... 60 • HECBioSim – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ....................................................... 61 • HECBioSim – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) .......................................... 62 UK-AMOR .......................................................................................................................................... 62 • UK-AMOR – 2018 / 19 Plans (1 April 2018 – 31 March 2019) ........................................................ 63 • UK-AMOR – 2019 / 20 Outline Plans (1 April 2019 – 31 March 2020) ........................................... 63 UKTC - The UK Turbulence Consortium ............................................................................................ 64 • UKTC –
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