MMM - Key Persons
Job Titles:
- Research Associate at the University of Manchester
Abouzied Nasar is a Research Associate at the University of Manchester working on developing
Job Titles:
- Research CoI / University College London
Alexey is a Principal Researcher, developing molecular modelling techniques for materials, including QM/MM methods.
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Chairman of Computational Hydrodynamics
- Research Software Engineer at the University of York
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.
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).
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
- Professor of Computational Chemistry
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.
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
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.
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Chairman of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
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.
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Member of the Hub Management Board
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.
Job Titles:
- Member of the Hub Management Board
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.
Job Titles:
- Member of the Hub Management Board
- Head of Research Computing at UCL
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.
Job Titles:
- Professor in Physical Chemistry
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.
Job Titles:
- Member of the Hub Management Board
- EPSRC RSE Fellow
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.
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Director
- Member of the Hub Management Board
- Professor of Computational Chemistry
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 of EPSRC'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.
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.
Job Titles:
- Member of the Hub Management Board
Job Titles:
- Centre Administrator
- Principal Scientist at DL, Developer of QM / MM
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.
Job Titles:
- Research Associate at University College London
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.
Job Titles:
- Project Manager at EPCC, the University
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.