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Original title:
QUANTUM-COMPUTING STUDY OF THE ELECTRONIC STRUCTURE OF CRYSTALS: THE CASE STUDY OF SI
Authors: Ďuriška, Michal ; Miháliková, Ivana ; Friák, Martin
Document type: Papers
Conference/Event: NANOCON 2023 - International Conference on Nanomaterials - Research & Application /15./, Brno (CZ), 20231018
Year: 2024
Language: eng
Series: NANOCON Conference Proceedings
Abstract: 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.
Keywords: computation; crystals; Quantum computing; quantum-mechanical calculations; tight-binding method
Host item entry: NANOCON 2023 Conference Proceedings, ISBN 978-80-88365-15-0, ISSN 2694-930X
Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: https://hdl.handle.net/11104/0354920
Permalink: http://www.nusl.cz/ntk/nusl-622624
The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers
Authors: Ďuriška, Michal ; Miháliková, Ivana ; Friák, Martin
Document type: Papers
Conference/Event: NANOCON 2023 - International Conference on Nanomaterials - Research & Application /15./, Brno (CZ), 20231018
Year: 2024
Language: eng
Series: NANOCON Conference Proceedings
Abstract: 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.
Keywords: computation; crystals; Quantum computing; quantum-mechanical calculations; tight-binding method
Host item entry: NANOCON 2023 Conference Proceedings, ISBN 978-80-88365-15-0, ISSN 2694-930X
Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: https://hdl.handle.net/11104/0354920
Permalink: http://www.nusl.cz/ntk/nusl-622624
The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers
Record created 2024-07-27, last modified 2024-07-27