Quantum computers have the potential to impact a wide range of industries [1] through their application to problems such as computational fluid dynamics, combinatorial optimisation and computational chemistry. Due to the quantum nature of fermions, the last of these looks to be a particularly promising application area – as Feynman put it in the early 80s, nature is quantum mechanical by default and thus its simulation requires a quantum computer.
Such calculations have relevance to the pharmaceutical and materials industries, presenting opportunities to revolutionise the Computer-Aided Drug Design process [2,3], and the development of battery materials and catalysts [4,5]. Initial studies on using quantum computers in such situations have been published by global industrial and quantum players [6-9].
Quantum computing capabilities are currently limited and they are unable to perform useful computational chemistry calculations. However, quantum hardware is advancing, with milestones being reached [10-12] and roadmaps being published [13,14]. At the same time, algorithm development had reduced the estimated quantum computational resources needed to run computational chemistry calculations [e.g. 15].
From the viewpoint of a computational chemist, in this talk we want to look at where the hype about quantum computing ends and where reality starts. How does a quantum computer work, what is a qubit and what are the problems and challenges of the technology? What can a quantum computer do for a chemist, when will we be able to actually do a useful quantum chemical calculation and what resources would we need? How can method and algorithm development help us to make quantum computing useful, sooner?
[3] M Langione, JF Bobier, C Meier, S Hasenfuss, U Schulze, Will Quantum Computing Transform Biopharma R&D?, Boston Consulting Group 2019, https://www.bcg.com/fr-fr/publications/2019/quantum-computing-transform-biopharma-research-development
[6] M Reiher, N Wiebe, KM Svore, D Wecker, M Troyer, Elucidating reaction mechanisms on quantum computers, PNAS2017, 114(29), 7555-7560. https://doi.org/10.1073/pnas.1619152114
[7] V von Burg, G H Low, T Haner, DS Steiger, M Reiher, M Roetteler, M Troyer, Quantum computing enhanced computational catalysis, Phys. Rev. Research2021, 3, 033055. https://doi.org/10.1103/PhysRevResearch.3.033055
[8] JE Rice, TP Gujarati, M Motta, TY Takeshita, E Lee, JA Latone, JM Garcia, Quantum computation of dominant products in lithium–sulfur batteries, J. Chem. Phys.2021, 154, 134115. https://doi.org/10.1063/5.0044068
[10] F Arute, K Arya, R Babbush, D Bacon, JC Bardin, R Barends, R Biswas, S Boixo, FGSL Brandao, DA Buell, B Burkett, Y Chen, ZJ Chen, B Chiaro, R Collins, W Courtney, A Dunsworth, E Farhi, B Foxen, A Fowler, C Gidney, M Giustina, R Graff, K Guerin, S Habegger, MP Harrigan, MJ Hartmann, A Ho, M Hoffmann, T Huang, TS Humble, SV Isakov, E Jeffrey, Z Jiang, D Kafri, K Kechedzhi, J Kelly, PV Klimov, S Knysh, A Korotkov, F Kostritsa, D Landhuis, M Lindmark, E Lucero, D Lyakh, S Mandrà, JR McClean, M McEwen, A Megrant, X Mi, K Michielsen, M Mohseni, J Mutus, O Naaman, M Neeley, C Neill, MYZ Niu, E Ostby, A Petukhov, JC Platt, C Quintana, EG Rieffel, P Roushan, NC Rubin, D Sank, KJ Satzinger, V Smelyanskiy, KJ Sung, MD Trevithick, A Vainsencher, B Villalonga, T White, ZJ Yao, P Yeh, A Zalcman, H Neven, JM Martinis, Quantum supremacy using a programmable superconducting processor, Nature2019, 574, 505. https://doi.org/10.1038/s41586-019-1666-5
[11] HS Zhong, H Wang, YH Deng, MC Chen, LC Peng, YH Luo, J Qin, D Wu, X Ding, Y Hu, P Hu, XY Yang, WJ Zhang, H Li, YX Li, X Jiang, L Gan, GW Yang, LX You, Z Wang, L Li, NL Liu, CY Lu, JW Pan, Quantum computational advantage using photons, Science2020,370 (6523), 1460. DOI: 10.1126/science.abe8770
[12] M Deutscher, IBM debuts new quantum processor with 127 qubits, SiliconANGLE Media Inc. 2021https://siliconangle.com/2021/11/15/ibm-debuts-new-eagle-quantum-processor-127-qubits/
[15] J Lee, DW Berry, C Gidney, WJ Huggins, JR McClean, N Wiebe, R Babbush, Even more efficient quantum computations of chemistry through tensor hypercontraction, PRX Quantum2021, 2, 030305, https://doi.org/10.1103/PRXQuantum.2.030305
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Financial Support
The 2025edition of the Virtual Winter School on Computational Chemistry is proudly sponsored by the School of Chemistry at the University of Edinburgh.
The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.
We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.
Virtual Winter School on Computational Chemistry