Název: QUANTUM-COMPUTING STUDY OF THE ELECTRONIC STRUCTURE OF CRYSTALS: THE CASE STUDY OF SI
Autoři: Ďuriška, Michal ; Miháliková, Ivana ; Friák, Martin
Typ dokumentu: Příspěvky z konference
Konference/Akce: NANOCON 2023 - International Conference on Nanomaterials - Research & Application /15./, Brno (CZ), 20231018
Rok: 2024
Jazyk: eng
Edice: NANOCON Conference Proceedings
Abstrakt: Quantum computing is newly emerging information-processing technology which is foreseen to be exponentially faster than classical supercomputers. Current quantum processors are nevertheless very limited in their availability and performance and many important software tools for them do not exist yet. Therefore, various systems are studied by simulating the run of quantum computers. Building upon our previous experience with quantum computing of small molecular systems (see I. Mihalikova et al., Molecules 27 (2022) 597, and I. Mihalikova et al., Nanomaterials 2022, 12, 243), we have recently focused on computing electronic structure of periodic crystalline materials. Being inspired by the work of Cerasoli et al. (Phys. Chem. Chem. Phys., 2020, 22, 21816), we have used hybrid 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 lowest occupied band 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-computed results in most of our calculations, we further critically check the sensitivity of our results with respect to computational set-up in our quantum-computing study. A few results were obtained also using quantum processors provided by the IBM.
Klíčová slova: computation; crystals; Quantum computing; quantum-mechanical calculations; tight-binding method
Zdrojový dokument: NANOCON 2023 Conference Proceedings, ISBN 978-80-88365-15-0, ISSN 2694-930X

Instituce: Ústav fyziky materiálů AV ČR (web)
Informace o dostupnosti dokumentu: Dokument je dostupný v příslušném ústavu Akademie věd ČR.
Původní záznam: https://hdl.handle.net/11104/0354920

Trvalý odkaz NUŠL: http://www.nusl.cz/ntk/nusl-622624