Quantum computing in materials and molecular sciences

06 - 07 October 2025 09:00 - 17:00 The Royal Society Free Watch online
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Discussion meeting organised by Professor Vivien Kendon, Dr John Buckeridge, Dr Bruno Camino, Dr Alin Elena, and Sir Richard Catlow FRS.

This meeting brings together representatives of the industrial and academic communities active in the world of quantum computing and computational researchers in material science, chemistry and life sciences to discuss the current state of the art and its limitations, explore what quantum computing can contribute now and in the near future and discover new opportunities to drive the field forward.

Programme

The programme, including speaker biographies and abstracts, will be available soon. Please note the programme may be subject to change.

Poster session

There will be a poster session from 5.00pm on Monday 6 October 2025. If you would like to present a poster, please submit your proposed title, abstract (up to 200 words), author list, and the name of the proposed presenter and institution no later than 7 September 2025.

Attending the event

The event is intended for researchers in relevant fields.

  • Free to attend
  • Both virtual and in-person attendance is available. Advance registration is essential. Please follow the link to register
  • Lunch is available on both days of the meeting for an optional £25 per day. There are plenty of places to eat nearby if you would prefer to purchase food offsite. Participants are welcome to bring their own lunch to the meeting

Enquiries: Scientific Programmes team.

Organisers

  • Professor Vivien Kendon, University of Strathclyde, UK

    Professor Vivien Kendon

    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).

  • Dr John Buckeridge, London South Bank University, UK

    Dr John Buckeridge

    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.

  • Dr Bruno Camino

    Dr Bruno Camino

    Bruno Camino is a computational chemist and research software engineer at University College London. He studied chemistry at the University of Turin (Italy), specialising in condensed matter modelling, and completed a PhD in computational chemistry at Imperial College London. Following his doctoral studies, he worked as an analyst in the cybersecurity sector before returning to academia. His current work centres on the development of research software for quantum computing and machine learning in materials science. In particular, he is interested in the integration of classical quantum chemistry simulations, quantum annealing, and machine-learned interatomic potentials to tackle complex optimisation problems in the materials field.

  • Dr Alin Elena, Science and Technology Facilities Council, UK

    Dr Alin Elena

    Alin Marin Elena is a computational scientist at Science and Technology Facilities Council, Scientific Computing Department based at Daresbury Laboratory where he leads Data-Driven Materials and Molecular Sciences Group. AME studied physics at University of Bucharest, Romania and completed a PhD at University College Dublin, Ireland in 2013. AME has a keen interest in new technologies for enhancing modelling of materials and molecules such as quantum computing and machine learning. AME is interested in quantum computing algorithms that can be employed in materials science on NISQ hardware. Additionally AME's research focuses on using machine learning, especially inter-atomic potentials for modelling porous materials as metal organic frameworks.

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    Sir Richard Catlow FRS

    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.

Schedule

Chair

Professor Syma Khalid

Professor Syma Khalid

University of Oxford, UK

09:00-09:05 Welcome by the lead organiser
09:05-09:35 No small matter: atomistic modelling insights into energy materials

Further breakthroughs in materials for energy-related technologies such as lithium batteries and solar cells require advances in new compositions and underpinning materials science. Indeed, a greater fundamental understanding and optimisation of energy materials require nano-scale characterisation of their structural, ion transport and interface behaviour. In this context, atomistic modelling has been a powerful approach for investigating these properties, which have relied on advances in high end supercomputers. This presentation will describe such studies in two principal areas with an outline of what quantum computing can contribute to this field; (i) new high energy density cathode materials for lithium-ion EV batteries; (ii) halide perovskite materials for next-generation solar cells and optoelectronics.

Professor Saiful Islam

Professor Saiful Islam

University of Oxford, UK

09:35-09:45 Discussion
10:15-10:30 Discussion
10:30-11:00 Break
11:00-11:30 Computing response properties of materials: bottlenecks and challenges

Condensed matter theory makes a junction between the N-body problem, materials science and new questions raised by ever improving experiments. In particular, the response of matter excited by radiation such as light is often dominated by many-body effects, implying that the response of all electrons or nuclei cannot be understood as the sum of individual responses, not even qualitatively. The quantum nature of electrons constitutes an additional difficulty and source of surprises. Different strategies exist to deal with this problem at least approximately. These range from clever reformulations, for example in terms of functionals, to the use of model systems that can be studied over wide parameter ranges, and progress is based on advances of theory, algorithms, and new computational paradigms. In this talk, Dr Reining will explore some current challenges in excited states and spectroscopy of materials that push today’s approaches to their limits, and will open a discussion about bottlenecks in the various strategies that quantum computing could potentially overcome.

Dr Lucia Reining

Dr Lucia Reining

French National Centre for Scientific Research (CNRS), France

11:30-11:45 Discussion
12:15-12:30 Discussion

Chair

Sir Peter Knight FRS, Imperial College London & National Physical Laboratory, UK

Sir Peter Knight FRS

Imperial College London & National Physical Laboratory, UK

14:00-14:15 Discussion
14:45-15:00 Discussion
15:00-15:30 Break
15:30-16:00 Quantum computation and optimisation using neutral atom arrays

Neutral atoms have emerged as a powerful and scalable platform for quantum computing, offering the ability to generate large numbers of identical and high quality qubits in reconfigurable arrays. By coupling atom to highly excited Rydberg states with strong, long-range dipole-dipole interactions it is possible to perform high-fidelity two and multi-qubit gate operations, or to natively implement classical graph optimisation problems, highlighting the versatility for performing both analogue and digital quantum computing.

In this talk we will present work at Strathclyde focused on developing large-scale system for quantum computing and optimisation, including demonstration of high fidelity single qubit gate operations on up to 225 qubits with errors below the threshold for fault tolerance using a non-destructive readout technique, as well as initial results from performing weighted graph optimisation using programmable local light-shifts across the atomy array. This provides a route to embedding a wider class of problems including quadratic unconstrained binary optimisation (QuBO) and integer factorisation, and extension to native implementations of graph colouring.

Alongside progress towards large-scale analogue optimisation, we will present a new cryogenic dual-species setup targeting fault-tolerant digital computation using quantum error-correction. This approach offers suppression of mid-circuit readout errors due to use of atoms of different species, and will provide a versatile test-bed for prototyping and benchmarking performance and scalability of recently proposed quantum low-density parity check codes.

Professor Jonathan Pritchard

Professor Jonathan Pritchard

University of Strathclyde, UK

16:00-16:15 Discussion
16:45-17:00 Discussion

Chair

Professor Peter Haynes FREng, Imperial College London, UK

Professor Peter Haynes FREng

Imperial College London, UK

09:30-09:45 Discussion
09:45-10:15 From promise to practice: the challenges in finding quantum computing applications

Quantum computing has long been heralded as a revolutionary force poised to transform numerous industries. Early predictions by consulting firms such as McKinsey and BCG suggested dramatic impacts across pharma, chemistry, materials science and related sectors. In pharmaceuticals specifically, quantum computing was expected to revolutionise drug discovery and enhance molecular simulations, significantly reducing research and development timelines and associated costs. Yet, despite substantial investments, these optimistic forecasts have not yet materialised into tangible industrial benefits.

While quantum algorithms such as Quantum Phase Estimation (QPE) theoretically provide ground-breaking computational capabilities - enabling calculations beyond the reach of classical computers - practical industrial applications remain elusive. Accurate quantum calculations alone do not automatically enable faster drug discovery or improved material designs. Industries require quantum computing solutions that deliver clear, substantial, and cost-effective advantages, sufficient to justify significant investment and substantial organisational changes. This challenge is intensified by the continuing improvements and accumulated expertise of classical computational methods and recent advancements in artificial intelligence.

Effectively bridging this gap demands sustained collaboration, realistic expectation setting, and integrated end-to-end methodologies capable of delivering genuinely beneficial outcomes. Achieving industrial impact with quantum computing is less a question of theoretical promise and more one of systematically addressing industry-specific needs through targeted, innovative approaches.

Dr Nicole Holzmann

Dr Nicole Holzmann

PsiQuantum, Germany

10:15-10:30 Discussion
10:30-11:00 Break
11:30-11:45 Discussion
11:45-12:15 Discussion

Chair

Professor Elham Kashefi

Professor Elham Kashefi

University of Edinburgh / Sorbonne University / National Quantum Computing Centre

14:00-14:15 Discussion
14:15-14:45 Near-term quantum algorithms for many-body physics and material science: a path towards quantum utility

Quantum computing is emerging as a transformative paradigm, offering solutions to problems that are intractable for classical computers. This potential is particularly pronounced in many-body physics, quantum chemistry, and materials sciences, where the exponential complexity of classical methods can be efficiently addressed by quantum computing. Recent advancements in quantum technologies indicate that significant progress in these fields is achievable even with near-term noisy quantum computers. To realise this potential, noise-resilient quantum algorithms and error mitigation strategies have been developed and integrated into hybrid quantum-classical workflows, fostering a productive interplay between quantum and classical computational platforms.

In this talk, Dr Tavernelli will present recent advancements in quantum algorithms for many-body physics and quantum chemistry, emphasising their relevance to near-term quantum computing. Key topics include error mitigation strategies critical for achieving accurate, utility-scale results, such as probabilistic error cancellation (PEC) and tensor network-based error mitigation (TEM). Additionally, embedding techniques that integrate quantum electronic structure methods with density functional theory will be discussed and dynamical mean field theory, enabling efficient problem partitioning while maintaining high accuracy.

These methods will be demonstrated through case studies on the computation of ground and excited-state properties in molecules and solids, as well as simulations of quantum dynamics.

Dr Ivano Tavernelli

Dr Ivano Tavernelli

IBM Research, Switzerland

14:45-15:00 Discussion
15:00-15:30 Break
15:30-16:00 From noisy measurements to physical spectra - extension, continuation, and projection techniques for response functions

Response functions of quantum systems, such as electron Green's functions, magnetic, or charge susceptibilities, describe the response of a system to an external perturbation. They are the central objects of interest in quantum computing applications for molecules and materials. Response functions are intrinsically causal. In equilibrium and in steady-state systems, they correspond to a positive spectral function in the frequency domain. Since response functions define an inner product on a Hilbert space and thereby induce a positive definite function, the properties of this function can be used to reduce noise in measured data and to construct positive definite extensions for data known on finite time intervals, which are then guaranteed to correspond to positive spectra.

Professor Emanuel Gull

Professor Emanuel Gull

University of Michigan, USA

16:00-16:15 Discussion
16:15-17:00 Panel discussion on future directions
Sir Richard Catlow FRS

Sir Richard Catlow FRS

University College London, UK

Professor Vivien Kendon

Professor Vivien Kendon

University of Strathclyde, UK

Dr John Buckeridge

Dr John Buckeridge

London South Bank University, UK

Professor Syma Khalid

Professor Syma Khalid

University of Oxford, UK

Sir Peter Knight FRS

Sir Peter Knight FRS

Imperial College London & National Physical Laboratory, UK

Professor Peter Haynes FREng

Professor Peter Haynes FREng

Imperial College London, UK

Professor Elham Kashefi

Professor Elham Kashefi

University of Edinburgh / Sorbonne University / National Quantum Computing Centre