PI & Co-Is
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Scott Woodley – PI University College London http://orcid.org/0000-0003-3418-9043 |
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| Scott is Professor of Computational Chemistry and Physics and a leading expert in materials modelling and global optimisation (over 100 papers); PI of the MMM DDWG, MCC and the MMM Hub (Tier-2 HPC facility); Co-I on the Excalibur cross-cutting projects QEVEC and SEAVEA; part ofEPSRC’s procurement team for both ARCHER & ARCHER2 (chaired the Benchmarking Committee); served two terms on the CCP5 Steering Committee; is the lead on the KLMC software which manages workflows for coupled materials simulations, and the PI for the EPSRC funded WASP@N and SAINT workflow projects that created web-accessible databases and software, which employ materials software on dedicated multiprocessor systems. | ||
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Alin Elena – CoI STFC http://orcid.org/0000-0002-7013-6670 |
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| Alin is a computational scientist at STFC Scientific Computing Department, and has worked on scientific software including CP2K, DL_POLY, and the CECAM Electronic Structure Libraries (ESL) initiative, new hard- and soft-ware technologies for HPC, e.g. core and micro-optimisation with special interest in continuous integration and deployment for scientific applications. Alin is scientific secretary/CoSeC leader for CCP5 and CCP-QC communities. | ||
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Matthew Watkins – CoI University of Lincoln http://orcid.org/0000-0003-4215-684X |
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Matt is an Associate Professor, a developer of the electronic structure code CP2K, a Co-I of the MCC and MMM Hub. |
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Lev Kantorovitch – CoI King's College London http://orcid.org/0000-0001-9379-6834 |
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| Lev is Professor of Physics and specialising in quantum and statistical physics of condensed matter with extensive experience in code development and HPC simulations using electronic structure DFT codes (CP2K, CASTEP, VASP, SIESTA). | ||
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Benedict Rogers – CoI University of Manchester http://orcid.org/0000-0002-3269-7979 |
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| Benedict is Chair of Computational Hydrodynamics, a founder and recent chair of the SPH rEsearch and engineeRing International Community (SPHERIC), a developer of DualSPHysics, and twice received the Thomas Telford Premium Award from the Institution of Civil Engineers (ICE) for his work on SPH. | ||
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Tom De Vuyst – CoI Herts https://orcid.org/0000-0002-4372-4055 |
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| Tom is the main developer of the modularised and highly scalable parallel finite element solver Morfeo®, and coupled FEM-SPH solver MCM. He will lead the coupling of the SPH code to material strength and structure modules. | ||
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Chris-Kriton Skylaris – CoI University of Southampton https://orcid.org/0000-0003-0258-3433 |
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| Chris is Professor of Computational Chemistry and a principal author of the ONETEP linear-scaling electronic structure code and leads the development of its parallel algorithms. He is a Co-I of the MMM hub. | ||
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Thomas Keal – CoI STFC http://orcid.org/0000-0001-8747-3975 |
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| Tom is a Principal Scientist at DL, developer of QM/MM methods as implemented within the ChemShell code, an author of DL-FIND geometry optimisation library and is CoSeC project manager for the MCC. | ||
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Stephen Longshaw – CoI STFC http://orcid.org/0000-0003-0420-613X |
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| Stephen is a Principal Scientist at DL, chairs UK Fluids Network SPH special interest group (EP/N032861) and whose research is focussed on high-performance discrete methods such as MD (EP/K038427), smoothed particle hydrodynamics (EU-H2020/815044) and code coupling (EP/T026782, EP/W00755X). Stephen is also the director of CoSeC. | ||
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Tobias Weinzierl – CoI University of Durham http://orcid.org/0000-0002-6208-1841 |
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| Tobias is a Professor in HPC, PI of the ExCALIBUR task cross-cutting project, co-authored two major scientific open source projects, Peano and ExaHyPE. His research centers on the efficient implementation of multiscale and multigrid methods. | ||
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Lorna Smith – CoI EPCC |
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| Lorna is a Programme Manager at EPCC and Deputy Director of the ARCHER2 CSE Service. She is the project manager of the EuroCC UK National Competence Centre and will manage training as part of internal KE activity. | ||
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Neil Drummond – CoI University of Lancaster http://orcid.org/0000-0003-0128-9523 |
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| Neil is a senior lecturer and has developed core functionality (correlated wave functions and wave-function optimisation methods, and support for offloading to accelerators using OpenACC) in the CASINO quantum Monte Carlo (QMC) software, which has 736 registered users and over 350 research publications. | ||
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Peter Coveney – CoI University College London https://orcid.org/0000-0002-8787-7256 |
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Peter is a Professor in Physical Chemistry, the PI of the Excalibur cross-cutting project SEAVEA, and leads the development of VECMA, which provides a route to verification and validation of simulations. |
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Georgios Fourtakas – CoI University of Manchester http://orcid.org/0000-0001-8584-3020 |
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| Georgios is a lecturer specialising in SPH for complex flows such as multiphase and multiple continua, non-Newton formulations, is a leading expert in graphics processing units (GPUs) and a core developer of DualSPHysics solver. | ||
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Philip Hasnip – CoI University of York http://orcid.org/0000-0002-4314-4093 |
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| Phil is an EPSRC RSE Fellow, RSE Project Lead for UKCP, and lecturer on the HPC Autumn Academy. He is a lead developer of CASTEP, with expertise in optimisation algorithms, performance and scalability and led CASTEP’s GPU, ARM, Power 9 and Xeon Phi porting projects. In MMM DDWG Phase 1a he developed a benchmarking mini-app for CASTEP and a new parallel domain decomposition. Phil has published 31 papers (17,000 citations; h-index 13). He was one of four members of the ‘Beyond ARCHER’ Benchmarking Team. Phil will be the KE coordinator for this project. | ||
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Owain Kenway – CoI University College London |
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Owain is the Head of Research Computing at UCL, develops software for management and MPI job launching on HPC, and development of parallel code in a variety of paradigms/standards including MPI, OpenMP, and multi-threading. |
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Ian Bush – CoI STFC https://orcid.org/0000-0001-8565-0886 |
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Ian is a computational scientist at STFC Scientific Computing Department and a former EPSRC RSE Fellow, has de-veloped the distributed memory parallel version of the electronic structure code CRYSTAL, parallel I/O in the MD code DL_POLY_4, and shared memory in the electronic structure code CASTEP. |
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Scott Kay – CoI University of Manchester https://orcid.org/0000-0002-2277-9049 |
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Scott is a computational cosmologist and has developed massively-parallel SPH codes to simulate the evolution of galaxies and clusters. He will lead on the numerical testing to assess code performance on exascale problems. |
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Alexey Sokol – Research CoI University College London http://orcid.org/0000-0002-6365-8745 |
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Alexey is a Principal Researcher, developing molecular modelling techniques for materials, including QM/MM methods. |
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Karen Stoneham – Project Support University College London http://orcid.org/0000-0002-0320-8742 |
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Research Software Engineers – RSE
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Dimitar Pashov King's College London http://orcid.org/0000-0002-4292-9745 |
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| Dimitar gained his PhD at Queen's University Belfast where he worked on linear scaling quantum mechanical models for Titanium Aluminium superalloys. Since moving to King's College London he has joined the Simons Foundation Collaboration on the Many Electron Problem and has co-founded the Questaal project. |
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Sergey Chulkov University of Lincoln http://orcid.org/0000-0001-8000-5490 |
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Abouzied Nasar STFC http://orcid.org/0000-0002-5116-9696 |
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| Abouzied Nasar is a Research Associate at the University of Manchester working on developing Smoothed Particle Hydrodynamics for Exascale computing. He has wide ranging expertise on developing Computational Fluid Dynamics ranging from high-order accurate methods to fluid-structure interaction techniques. He is also an expert on high-performance computing and computational acceleration on Graphics Processing Units. |
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Marcello Puligheddu STFC orcid |
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Marcello Puligheddu is a Computer Scientist at the STFC, where he works on the acceleration of scientific codes using GPUs. His previous work at the University of Chicago and Argonne Laboratory focused on the efficient calculation of the thermal conductivity of solids and fluids from ab initio Molecular Dynamics. In his free time, he enjoys taking long walks and exploring Oxfordshire. Marcello is working on the use of Graphical Processing Units (GPUs) for the acceleration of the calculation of the (exact) Hartree Fock Exchange in local basis set ab initio electronic structure codes. The core kernels for the calculation of the electronic repulsion integrals for a general contracted gaussian basis set have been completely rewritten for efficient calculation on a GPU. Initial integration into the ab initio electronic structure code CP2K has been achieved and correctness demonstrated. The current challenges involve optimizing the existing code, particularly batching the integrals so they can be calculated effectively on the GPU(s), and development of an application agnostic interface |
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Rajany K.V STFC orcid |
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| Rajany K V is a Research Software Engineer in the Scientific computing department, Daresbury laboratory, Science and Technology Facilities Council. In the PAX-HPC project, she works on development of complex materials modelling workflows for parallel HPC platforms with Tom Keal and Alin Marin Elena. She focuses on extending STFC's QM/MM package Chemshell to support all materials modelling codes targeted by PAX project and to be GPU aware, and implementing improved parallel I/O strategies for exascale systems in DL-POLY and other PAX software projects. An interface to CASTEP software has been implemented in Chemshell. CASTEP can be called as |
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Woongkyu Jee University College Lodon orcid |
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| Woongkyu Jee is a postdoctoral research associate at University College London. In the PAX-HPC project, his primary focus is on the development of a task-farming framework. He is dedicated to efficiently distributing resources for launching materials applications in parallel on High-Performance Computing (HPC) systems and creating pipelines for employing algorithm-based global optimization techniques. | ||
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Matt Smith University of York orcid |
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| I’m a Research Software Engineer in the Physics Department at the University of York. I focus on the development and implementation methods to accelerate time-to-science on high performance computing facilities, specialising in parallel programming for heterogeneous and distributed-memory architectures. |
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Ben Thorpe University of York orcid |
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Ben Thorpe is a research software engineer at the University of York. Originally from West Yorkshire, Ben studied his undergraduate and masters in physics at the University of Hull before undertaking a PhD in Spintronics at Swansea University. He then went on to work as a Research Software engineer at both the Swansea Academy of Advanced Computing (SA2C) and Swansea university image based simulation group (IBSim) before moving on to York University in June 2023. As Part of the Excalibur project Ben is working on the GPU port of the quantum monte carlo code CASINO. His research interests include semiconductor nanotechnology, image based simulation, HPC, GPU compute and AI/Machine learning (computer vision). |
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James Suter University College London orcid |
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Mladen Ivkovic University of Durham ORCID: 0000-0002-3539-3831 |
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| I’m a postdoctoral research associate at Durham University in the Scientific Computing Group of the Department of Computer Science, working on task-based SPH formalisms and the performance prediction and optimisation thereof with the Peano framework. We are researching algorithms and the optimisation of SPH codes geared towards exascale computing machines with a particular interest for application in cosmological simulations. My background is in physics and astrophysics, with heavy emphasis on computational astrophysics and software development for High Performance Computing simulations and on-the-fly analysis. So far, my fields of research spanned halo finding, mergertree building, computational fluid dynamics (using Finite Volume methods, Finite Volume Particle Methods, and Smoothed Particle Hydrodynamics), and radiative transfer. |
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Xu Guo EPCC orcid |
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| Xu Guo is a Project Manager at EPCC, the University of Edinburgh. She has 15+ years' experience of supporting the UK National HPC services, and had contributed to a variety of European collaborative projects, such as PRACE, HPC-Europa3, and DEEP-EST. Her main interests include parallel programming, applications enabling and performance optimisation. She also engages in several training activities at EPCC. In PAX-HPC, Xu is responsible for organising the HPC training events that support skill development and enhance expertise for the PAX-HPC project and beyond. | ||
Former RSE
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Cristian Barrera-Hinojosa University of Durham orcid |
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Peter Byrne University of York http://orcid.org/0000-0002-6365-8745 |
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William Lucas EPCC orcid |
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