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Quantum Computing

  • Quantum Chemistry on Quantum Computers

    Speaker: Dr Nicole Holzmann
    Institute: Riverlane
    Country: UK
    Speaker Link:
    Time: 14:00 CET 22-Feb-22

    Dr Nicole Holzmann

    Riverlane, Cambridge, United Kingdom 

    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?



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    [2] M Evers, A Heid, I Ostojic,Pharma’s digital Rx: Quantum computing in drug research and development, McKinsey & Company2021

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    [4] F Budde, D Volz,The next big thing? Quantum computing’s potential impact on chemicals,McKinsey & Company2019,

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    [6] M Reiher, N Wiebe, KM Svore, D Wecker, M Troyer,Elucidating reaction mechanisms on quantum computers,PNAS 2017, 114(29), 7555-7560.

    [7] V von Burg, G H Low, T Haner, DS Steiger, M Reiher, M Roetteler, M Troyer,Quantum computing enhanced computational catalysis,Phys. Rev. Research 2021, 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.

    [9]IH Kim,E Lee,YH Liu,S Pallister,W Pol,S Roberts,Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules,arXiv:2104.10653 [quant-ph]

    [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,Nature 2019, 574,505.

    [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,Science 2020, 370 (6523), 1460.DOI: 10.1126/science.abe8770

    [12] M Deutscher,IBM debuts new quantum processor with 127 qubits, SiliconANGLE Media Inc.2021

    [13] J Gambetta,IBM’s roadmap for scaling quantum technology, IBM2020,

    [14] P Chapman,Scaling IonQ’s quantum computers: The roadmap, IonQ2020,

    [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 Quantum 2021, 2, 030305,