Software solutions to the challenges of materials modelling - POSTPONED

Susan B Sinnott received her BS in chemistry from the University of Texas at Austin and her PhD in physical chemistry from Iowa State University. She was a National Research Council Postdoctoral Associate at the Naval Research Laboratory and was on the faculty at the University of Kentucky prior to moving to the University of Florida in 2000. In 2015 Susan joined the Pennsylvania State University as Professor and Department Head of Materials Science and Engineering. Susan is the author of over 270 technical publications, including more than 240 refereed journal publications. She is a Fellow of the Materials Research Society, American Physical Society, American Ceramic Society, American Vacuum Society, and of the American Association for the Advancement of Science. Susan is a past President of the American Vacuum Society and is the Editor-in-Chief of Computational Materials Science.

Bingqing Cheng works as a junior research fellow at Trinity College, the University of Cambridge. She did her undergrad and Master's degrees in Shanghai Jiao Tong University and the University of Hong Kong, and obtained a PhD in Materials Science from Ecole Polytechnique Fédérale de Lausanne, Switzerland. Bingqing's research involves  using computer simulations to understand and predict material properties, including phenomena and problems such as interfaces, nucleation, crystal plasticity, nuclear quantum effects, and thermodynamic stablities of materials as well as crystal defects. Recently, Bingqing is focussing on exploiting machine-learning methods to extend the scope of atomistic simulations.

Professor Alfè graduated in Physics at the University of Trieste, Italy and after a short spell at ELETTRA, the synchrotron in Trieste, received a PhD in Condensed Matter Physics at SISSA, Trieste in 1997. He completed a post-doc at University of Keele, UK, and then at University College London in 1998. He was a Royal Society University Research Fellow at UCL from 2000, and European Young Investigator (EURYI) from 2006 to 2011. Following this he has been a Reader and Professor of Physics at UCL from 2003 and 2006. He is also Professore di Fisica della Materia at University of Naples Federico II, Italy, from 2019.

Volker Blum is an Associate Professor in the Department of Mechanical Engineering and Materials Science at Duke University, Durham, NC. He obtained his doctoral degree from University of Erlangen, Germany in 2001 and then pursued his post-doctoral research at National Renewable Energy Laboratory in Golden, CO, from 2002-2004. From 2004-2013, he was a scientist and group leader at the Fritz Haber Institute in Berlin, Germany. His current research focuses on computational predictions and understanding of new materials related to energy and electronics, as well as molecular structure and spectroscopies. Much of this work is directly connected to ongoing developments of new algorithms and computational tools in the all-electron electronic structure package FHI-aims and in the broader “ELSI” infrastructure.

Thomas Keal is a member of the Computational Chemistry Group at STFC Daresbury Laboratory and the lead developer of the QM/MM environment ChemShell and DL-FIND geometry optimisation library. His research interests include the development of new exchange-correlation functionals for density functional theory, methods for excited state optimisation and dynamics, and QM/MM modelling of biomolecules and materials, and has contributed code to several electronic structure packages. Recently he led the project to redevelop ChemShell as a python-based open source multiscale modelling code. His current work focusses on the development of new embedding methods with application to transition metal controlled nitrogen chemistry in zeolites and proteins.

Dr Michail Stamatakis obtained his Diploma in Chemical Engineering from the National Technical University of Athens (Greece) in 2004, and joined Rice University (USA) for his Doctoral studies, which he completed in 2009. He subsequently carried out post-doctoral research at the University of Delaware (USA) and joined the Department of Chemical Engineering at University College London (UK) as a Lecturer in 2012. His research revolves around the development and application of multiscale modelling methods for understanding complex phenomena in catalysis and materials science. He has established the kinetic Monte Carlo software Zacros (http://zacros.org), for the simulation of surface phenomena and chemical reactions on heterogeneous catalysts. The software has been commercialized by UCL Business and is now licensed to more than 450 users worldwide.

Matthias Scheffler is chairperson of the association FAIR-DI e.V. and the NOMAD (Novel Materials Discovery) Center of Excellence (CoE) and Director emeritus at the Fritz Haber Institute of the Max Planck Society. His research includes numerous developments and the use of electronic-structure theory to understand the fundamental aspects of physical and chemical properties of surfaces, interfaces, clusters, nanostructures, and bulk materials. In recent years, he has made crucial contributions to advance the field of computational materials science, with a specific focus on FAIR data sharing, a FAIR data infrastructure, and big-data analytics. The NOMAD CoE now maintains the largest repository for computational materials science data and a materials encyclopedia. NOMAD also offers big-data tools in order to advance materials science and engineering by artificial intelligence approaches.

James is Director of e-Infrastructure at UK Research and Innovation. He was previously Director of Research Engineering at The Alan Turing Institute and prior to that Director of the Research Software Development Group at UCL. He has worked with researchers in many fields – from DNA whodunit software, modelling the future of the UK electricity network, and analysis of ancient Mesopotamian texts to computational fluid dynamics in brain blood vessel networks. A founding chair of the UK Community of Research Software Engineers, James is a Fellow of the Software Sustainability Institute, and has advised BBSRC, JISC, and EPSRC on research software issues. James has a PhD in computational particle physics from Cambridge, and has extensive computational research experience, including developing systems for multiscale modelling in physiology with the DTI Beacon Project and new tools for extreme scale computing with the CRESTA EU FP7 Exascale project. In addition to his academic experience, he has industrial research software engineering experience, and was senior developer in the Model Management Group at The MathWorks, makers of MATLAB.

Gianfranco Pacchioni received his PhD at the Freie Universität Berlin in 1984. He worked at the IBM Almaden Research Center, at the Technical University of Munich, and at the University of Milano. Since 2000 he has been Full Professor at the University of Milano Bicocca where he is presently Vice Rector for Research. He received various awards including the Humbold Preis (2005), and the Blaise Pascal Medal of the European Academy of Sciences (2016). He is member of the Accademia Nazionale dei Lincei and other prestigious organisations. He has published 450 papers (>20000 citations, h-index 74; source ISI Web of Science) and given more than 350 lectures. His main interests are the electronic structure of oxides and their surfaces and interfaces, defects in oxides, supported metal clusters, and catalysis.