Quantum computing in materials and molecular sciences

Nicole is a manager in the Quantum Solutions team at PsiQuantum, where she focuses on identifying viable fault-tolerant quantum computing use cases, particularly within the defence sector. In her previous role at Riverlane, she led a team dedicated to evaluating fault-tolerant quantum algorithms, their applications and feasibility. With over 10 years in academia, Nicole has extensive experience in quantum and computational chemistry, having researched topics ranging from electronic properties of small molecules to catalysis mechanisms, membrane proteins, and drug design.

Ivano Tavernelli is a Senior Research Staff Member in Quantum Quantum at IBM Research – Zurich. In 2018 he became IBM Global leader for Advanced Algorithms Quantum Simulations, responsible for quantum simulations and applications in physics, chemistry, biology and materials science. His focus is the design of efficient and scalable quantum algorithms for near-term and fault-tolerant quantum computers. Prior to IBM, he first undertook a Post-Doctoral fellowship at the Cambridge University (UK) and then served as a Maître of Teaching and Research at the Swiss Federal institute of Technology of Lausanne (EPFL). He holds two master degrees, in Biochemistry and Theoretical Physics from ETH Zurich, and a doctorate in theoretical bio-physics also from ETH Zurich.

Professor Gull works in the area of condense matter theory with a focus on the study of correlated electronic systems in and out of equilibrium. He is an expert on finite-temperature field theory methods and one of the developers of numerous numerical algorithms, including quantum impurity solvers and analytic continuation methods. Recent research also includes work on quantum computers and machine learning algorithms for quantum field theories.

Richard began his career at Oxford University and has directed the Davy-Faraday Laboratory at the Royal Institute in London. He has been a Professor at University College London, University of Keele, the University of Cardiff, and is a Fellow of the Royal Society - the UK Academy of Science - and a member of the German National Science Academy, the Leopoldina, of the Academia Europaea and the World Academy of Sciences (TWAS); he is also an Honorary Fellow of the Royal Academy of Chemistry and of the Materials and Chemical Societies of India. He served as Foreign Secretary of the Royal Society from 2016 – 2021 and was knighted in 2000 for his services to leadership in science and research.

His research programme is based on the development and application of computational techniques used in direct conjunction with experiment in probing the properties of complex materials. He has played a leading role in developing the field both in the UK and internationally. His programme comprises the study of energy materials, catalysis, nano-chemistry and surface chemistry. His work has also exploited the synergy between computation and experiment using synchroton radiation and neutron scattering methods, especially in catalytic science. He has published over 1,200 research papers.

Professor in Quantum Technology at the University of Strathclyde. Physicist bringing together computational scientists and engineers with quantum computing experts to develop practical quantum algorithms. Known for work on quantum version of random walks and their applications to quantum annealing and quantum optimisation problems. Leads the Collaborative Computational Project on Quantum Computing (CCP-QC) and is Theme co-lead for applications in the quantum technology Hub for Quantum Computing via Integrated and Interconnected Implementations (QCI3).

John Buckeridge is a computational materials physicist interested in modelling the properties of semiconductors and other functional materials and is currently a Senior Lecturer at the School of Engineering in London South Bank University (LSBU). He is interested in the interaction of charge carriers with defects in crystalline systems, and aims to understand this interaction at a fundamental level using a variety of state-of-the-art computational techniques. His work focuses on materials used in energy applications and high power microelectronics. He is from Cork, Ireland, which is where he studied physics (at University College Cork). After obtaining his PhD, in 2011 he moved to the Chemistry Department in UCL and subsequently moved to LSBU in 2019.

Syma graduated with a first class degree in Chemistry from the University of Warwick. She remained at Warwick to read for a PhD in computational chemistry. She then moved to the University of Oxford as a postdoc, to study the structure-function relationship of bacterial membrane proteins. In 2007, she moved to the University of Southampton to start her own group. In 2021 she was appointed as Professor of Computational Microbiology in the Department of Biochemistry at the University of Oxford. Syma’s main research interest is in the structure-dynamics-function relationships within and around bacterial cell envelopes. She has recently worked on simulations of the SARS-Cov2 virus. Her group employ a ‘computational microbiology’ approach to carry out their research.

Knight is Chair of the UK National Quantum Technology Programme Strategy Advisory Board and has been involved in the creation of the UK Quantum programme since its inception, including the creation of the UK Quantum Strategy and the commitment of £2.5bn over the next decade to the field. He chairs the Quantum Metrology Institute at the National Physical Laboratory and in Senior Research Investigator at Imperial College where until 2010ne was Deputy Rector (Research). He was knighted in 2005 for his work in optical physics. Knight was the 2004 President of the Optical Society of America and 2011-2013 President of the Institute of Physics. He was until 2010 chair of the UK Defence Scientific Advisory Council and remains a UK Government science advisor. His research centres on quantum optics, nonclassical light and quantum technology. He has won the Thomas Young Medal and the Glazebrook Medal of the Institute of Physics, the Ives Medal and the Walther Medal and Prize of the OSA, the Royal Medal of the Royal Society and the Faraday Prize of the IET. He chairs the Steering Group for UNESCO's International Year of Quantum.

Peter Haynes is Professor of Theory and Simulation of Materials and Director of the Centre for Quantum Engineering, Science and Technology at Imperial. His research interests have mainly focussed on the development on new classical algorithms for performing first-principles quantum-mechanical simulations and their application to materials science, nanotechnology and biological systems. In particular he has developed methods for large-scale simulations where the computational effort scales linearly with system-size. He is an author of the ONETEP code and was awarded the Maxwell Medal and Prize for Computational Physics by the Institute of Physics in 2010. His interests have expanded in recent years to include the exploration methods for simulating molecules and materials on quantum computers and he is a co-investigator on the new QCI3 hub as well as a member of CCP-QC management tea. He was elected to the Fellowship of the Royal Academy of Engineering in 2021.

Elham Kashefi (FRSE) is a Professor of Quantum Computing at the University of Edinburgh and CNRS Director of Research at Sorbonne Universite and NQCC Chief scientist. She has pioneered transdisciplinary research on the structure, behaviour, and interactions of quantum technology, from formal and foundational aspects all the way to actual industrial use-case delivery (co-founder of VeriQloud). Kashefi's research team innovates across a broad range of platforms (photonic, superconducting, ion trap) with an integrated software research programme (simulation, modelling and benchmarking) delivering impact in quantum computing (machine learning, cryptanalysis) and quantum networks (quantum cryptography, quantum cloud computing) in a certifiable way (provable security and verification of computation).