QRALly

23-24 September 2026

The Cosener's House, 15-16 Abbey Cl, Abingdon OX14 3JD

Purpose

This two-day CCP-QC-funded workshop will bring together a small group of researchers and research software specialists from STFC’s Scientific Computing Department, the National Quantum Computing Centre, and CCP-QC, with particular focus on quantum computing approaches to electronic structure problems and related applications. The workshop is deliberately structured to prioritize focused collaboration rather than broad dissemination. Each morning will feature a small number of short, targeted presentations aimed at establishing a shared understanding of current capabilities, constraints, and active priorities across the varied stakeholders. Afternoons will be devoted to facilitated break-out sessions, with participants divided into 3–4 mixed groups to ensure cross-institutional and cross-disciplinary interaction. Structured break-out activities will guide participants through identifying technically realistic collaboration opportunities, mapping dependencies (expertise, infrastructure, funding), and defining concrete next steps. On the second day, groups will refine and prioritize a small number of proposed joint activities and report back to the full workshop. Each output will include a clearly articulated goal, named points of contact, and an outline of how CCP-QC, its successor, or related national structures could support coordination or visibility. By the end of the workshop, participants will have produced a concise, shared set of actionable collaboration proposals and established working relationships intended to persist beyond the event itself.

Registration

Registration is by invitation. Please contact kathryn.lund@stfc.ac.uk if interested.

Location

The Cosener's House. If you are driving to the venue, there is limited free parking on site. Otherwise you should park in the Abbey Close Car Park, right next to Cosener's.

Hotel

For those traveling from out of town, you will be staying at the Courtyard by Marriott Oxford South. Taxis have been arranged to transport you between the hotel and The Cosener's House.

Dinner

Dinner on Wednesday night will be at The Nags Head, just a short walk from The Cosener's House.

Organizing Committee

Kathryn Lund (kathryn.lund@stfc.ac.uk)

Steph Foulds (s.foulds@strath.ac.uk)

Vincent Graves (vincent.graves@stfc.ac.uk)

Wednesday

9:00 - Opening & icebreaker
9:30 - Tyrone Rees (STFC-SCD, Computational Mathematics) on "Computational Mathematics at STFC"
10:30 - Coffee
11:00 - Vincent Graves (NQCC) on "Resource-efficient Quantum Algorithms for the Computation of Molecular Eigenvalues"
12:00 - Lunch
13:00 - Board bus to RAL (bring an official ID!)
13:30 - Tour at NQCC
14:30 - Leave RAL
15:00 - Coffee & introduction to break-out sessions
15:15 - Break into groups to brainstorm ideas
17:00 - Closing
18:00 - Dinner at Nag's Head

For those from out of town, I'd recommend a walk along the Thames towards Abingdon Weir as a nice way to stretch your legs before dinner!

Thursday

9:00 - Another icebreaker
9:30 - Susmita Basak (STFC-SCD, AI for Science) on "Quantum Computing for Electronic Structure: Perspectives from Machine Learning"
10:30 - Coffee
11:00 - Paolo Trevisanutto (STFC-SCD, Computational Materials and Molecular Sciences) on TBD
12:00 - Lunch
13:30 - Steph Foulds (University of Strathclyde) on "Lazy Quantum Walks with Native Multiqubit Gates"
14:30 - Coffee & re-group to finish up presentations
16:00 - Presentations
17:00 - Closing

Tyrone Rees (Comp. Maths, SCD) on "Computational Mathematics at STFC"

The Computational Mathematics Theme within STFC Scientific Computing brings together applied mathematicians and research software engineers developing state-of-the-art algorithms and software for numerical linear algebra, optimisation, and inverse problems. These methods underpin a wide range of scientific and industrial applications, from autonomous systems and accelerator control to fusion energy modelling and large-scale scientific data analysis. This talk will provide an overview of the theme’s expertise, current research activities, and software capabilities, with a particular focus on areas that may intersect with emerging quantum computing technologies.

I will highlight our work in sparse linear algebra, optimisation, and large-scale computational methods, and discuss how these techniques support some of the UK’s most demanding scientific and engineering challenges. The presentation will also explore where quantum computing may offer future opportunities for our communities. Many of the problem classes we work on—including linear systems, optimisation, and inverse problems— are among those most frequently identified as candidates for quantum advantage. By connecting quantum computing researchers with established scientific application domains and user communities, we aim to identify realistic pathways for evaluating, adopting, and ultimately exploiting quantum technologies as they mature.

Vincent Graves (NQCC) on "Resource-efficient Quantum Algorithms for the Computation of Molecular Eigenvalues"

Quantum computers have the potential to have significant impact on many computational fields. A promising example is computational quantum chemistry. At NQCC we work on all levels of the quantum computing stack including hardware and algorithm developments. During this talk, I will introduce some of the key impact areas that NQCC are working on. I will then present our recent work (arXiv:2603.13160) on a novel quantum selected configuration interaction technique which we apply to chemistry problems but could have application to a range of fields. This algorithm is shown to have optimal qubit scaling and includes in-build error mitigation and circuit reduction techniques. The algorithm was applied to the computation of ground state energies of a nitrogen molecule and naphthalene where we find an improved accuracy when compared to previous quantum algorithms and a similar accuracy to the best classical algorithms.

Susmita Basak (AI4Science, SCD) on "Quantum Computing for Electronic Structure: Perspectives from Machine Learning"

Density functional theory (DFT) and machine learning (ML) provide complementary approaches to modelling the electronic structure and properties of materials. This talk explores the transition from physics-based electronic-structure calculations to data-driven materials representations, focusing on graph neural networks (GNNs) for crystal structures and large language models (LLMs) for scientific computational inputs. The combination of these representations is discussed in the context of materials-property prediction.

Building on this perspective, the potential interface between ML and quantum computing (QC) for electronic-structure problems is explored. Possible interactions include using ML to improve quantum algorithms and workflows, using quantum calculations as sources of training data or representations, and combining classical learned representations with quantum representations. The aim is to identify potential opportunities and open questions at the intersection of electronic structure, scientific ML and QC.

Paolo Trevisanutto (Comp. Materials, SCD) on "TBD"

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Steph Foulds (University of Strathclyde) on "Lazy Quantum Walks with Native Multiqubit Gates"

Quantum walks, the quantum analogue of the classical random walk, have been shown to underpin quantum algorithms for fluid dynamics. Lazy quantum walks, performed on graphs with self loops, allow for the zero velocity state required in the lattice Boltzmann method for fluid simulation and more generally have been shown to decrease search time compared to standard quantum walks. We propose the quantum half-adder gate method for quantum walks as a useful and transparent benchmark algorithm, specifically to compare native two-qubit gate and native multiqubit gate implementations. Neutral atom hardware is a promising choice of platform for implementing quantum walks due to its ability to implement native multiqubit (greater than 2-qubit) gates and to dynamically re-arrange qubits. Using detailed realistic error modelling for multiqubit Rydberg gates via two-photon adiabatic rapid passage, we present the gate sequences and predicted final state fidelities for some small one dimensional quantum walks, including lazy quantum walks; lazy quantum walks include a rest state, which is needed for quantum walks for fluid simulation. Our simulations pinpoint the sweet spot where native multiqubit gates provide an advantage compared with decomposing the gate into multiple smaller higher fidelity gates -- specifically we conclude that (prior to error correction) native three- and four-qubit gates and mid-circuit qubit array rearrangement is required for the implementation of four qubit and larger quantum walks on neutral atom hardware.