Quantum computing and materials science: A practical guide to applying quantum annealing to the configurational analysis of materials

Journal article

Camino, B., Buckeridge, J., Warburton, P., Kendon, V. and Woodley, S. (2023). Quantum computing and materials science: A practical guide to applying quantum annealing to the configurational analysis of materials. Journal of Applied Physics. 133 (22). https://doi.org/10.1063/5.0151346
AuthorsCamino, B., Buckeridge, J., Warburton, P., Kendon, V. and Woodley, S.
AbstractUsing quantum computers for computational chemistry and materials science will enable us to tackle problems that are intractable on classical computers. In this paper, we show how the relative energy of defective graphene structures can be calculated by using a quantum annealer. This simple system is used to guide the reader through the steps needed to translate a chemical structure (a set of atoms) and energy model to a representation that can be implemented on quantum annealers (a set of qubits). We discuss in detail how different energy contributions can be included in the model and what their effect is on the final result. The code used to run the simulation on D-Wave quantum annealers is made available as a Jupyter Notebook. This Tutorial was designed to be a quick-start guide for the computational chemists interested in running their first quantum annealing simulations. The methodology outlined in this paper represents the foundation for simulating more complex systems, such as solid solutions and disordered systems.
KeywordsGeneral Physics and Astronomy
Year2023
JournalJournal of Applied Physics
Journal citation133 (22)
PublisherAIP Publishing
ISSN0021-8979
1089-7550
Digital Object Identifier (DOI)https://doi.org/10.1063/5.0151346
Funder/ClientUKRI
Publication dates
Online13 Jun 2023
Print14 Jun 2023
Publication process dates
Accepted05 May 2023
Deposited27 Jun 2023
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Open
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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