Optimality guarantees for crystal structure prediction - Nature

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Optimality guarantees for crystal structure prediction - Nature
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Nature research paper: Optimality guarantees for crystal structure prediction

All authors took part in discussions to frame the use of modern optimization approaches in CSP. V.V.G. and A.D. conceptualized the idea of periodic lattice atom allocation. V.V.G. developed Ewald summation and QUBO encodings, implemented the approach and evaluated it on classical computers. D. Antypov and C.M.C. performed supplementary analysis of resulting structures. V.V.G.

suggested the use of quantum annealers; V.V.G. and D. Adamson performed evaluation. V.V.G., A.D., D. Antypov, M.S.D. and M.J.R. wrote the first draft of the paper. V.V.G., D. Adamson, C.M.C., P.K., I.P., P.S. and M.J.R. wrote the final draft of the paper. All authors were involved in discussions and evaluation of drafts during the writing process. P.S. and M.J.R. directed the research.

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