TYC Industry Focus Afternoon: “Quantum computing in materials and molecular sciences”

Computational chemists in industry. An opportunity for Knowledge Exchange and networking between the TYC and industry, and for us to find out about modelling opportunities outside of academia. The event will feature three short talks followed by a panel discussion.

InQuanto: Quantum Chemistry on Quantum Computers – Gabriel Greene-Diniz, Quantinuum
In this talk, I will present an overview of InQuanto, Quantinuum’s state-of-the-art Python-based quantum computational chemistry platform. InQuanto is designed to facilitate quantum computational chemistry for researchers in industry and academia, and to provide an ecosystem for quantum researchers to develop and implement novel algorithms for chemical problems. Following this overview, I will report a recent application of InQuanto to an industrially interesting use-case: actinides chemistry. Actinides are important elements that are involved in many chemical applications, such as nuclear energy, power generation, and single molecule magnets. However, modelling the actinides chemistry is very challenging. I will present the use of InQuanto to quantum compute the energy of several molecules containing actinides which are involved in the plutonium oxidation. We devised chemical models, performed classical CASSCF calculations and then carried out quantum calculations on both emulator and Quantinuum H2 hardware series. We have employed the stochastic Quantum Phase Estimation and the Quantum Computed Moments algorithms. The largest active space we have been able to run on hardware was 19 qubits. We have found promising results from the hardware output, yielding energies at chemical accuracy or close to it.

Quantum Computing in Industry: Towards materials and chemistry simulation on near-term quantum devices – Glenn Jones, Phasecraft
At Phasecraft we are developing and implementing methods that will lead to practical application on noisy near-term  and early fault-tolerant quantum devices. Performing molecule and material simulations on such devices requires deep understanding of the physics of the problem at hand in combination with efficient representation and encoding of the problem on a device, to not only maximise use of limited resources, but also to provide accurate results ultimately aiming to outperform classical computation on problems of interest. 

Starting with a brief background of my career in industry I will discuss what has brought me to the field of quantum computing. Using examples from some recent consortia based programmes in materials and human health, the talk will then introduce some of the considerations of representing and implementing your electronic structure problem on a quantum device. Following which  some of the key ideas in practical workflows and results from hybrid-classical algorithms will be presented. A brief discussion of open challenges and future directions will conclude the presentation.

[1] L. Clinton et al., “Towards near-term quantum simulation of materials”, Nature Communications 15, 211 (2024)
[2] E. Sheridan, L. Mineh, R.A. Santos, and T. Cubitt, “Enhancing density functional theory using the variational quantum eigensolver”, arXiv: 2402.18534
[3] Chaudhuri S, et al. Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing. J. Phys. Chem. Lett. 2025, 16, 33, 8536-8545

Ivano Tavernelli – IBM

Registration is free: