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QI: Fachverband Quanteninformation
QI 18: Poster II
QI 18.9: Poster
Mittwoch, 20. März 2024, 11:00–14:30, Poster A
Quantum-computing study of the electronic structure of 3D crystals: the case study of silicon — Michal Ďuriška1,2, Ivana Miháliková1,2, and •Martin Friák1 — 1Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic — 2Masaryk University, Brno, Czech Republic
Building upon our previous experience with quantum computing of small molecular systems (see, e.g., I. Miháliková et al., https://doi.org/10.3390/molecules27030597, and I. Miháliková et al., https://doi.org/10.3390/nano12020243), we newly focus on computing the electronic structure of crystals. Being inspired by the work of Cerasoli et al. (Phys. Chem. Chem. Phys., 2020, 22, 21816), we have used hybride variational quantum eigensolver (VQE) algorithm, which combined classical and quantum information processing. Employing tight-binding type of crystal description, we present our results for crystalline diamond-structure silicon. In particular, we focus on the states along the eight lowest bands within the electronic structure of Si and compare the results with values obtained by classical means. While we demonstrate an excellence agreement between classical and quantum-computer results for the lowest-energy band even for relatively small number of optimization-procedure iterations, higher-energy bands require much higher numbers of iterations, several thousands of them, i.e. dozens of millions of quantum-unit calls. Several results were obtained also using quantum processors provided by the IBM. We gratefully acknowledge the financial support from the Czech Academy of Sciences (the Praemium Academiae of M.F.).
Keywords: quantum-computing; VQE; solids; tight-binding; accuracy