Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion
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- Hiroshi Sampei
- Department of Applied Chemistry, Waseda University, Tokyo 169-8555, Japan
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- Koki Saegusa
- Department of Applied Chemistry, Waseda University, Tokyo 169-8555, Japan
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- Kenshin Chishima
- Department of Applied Chemistry, Waseda University, Tokyo 169-8555, Japan
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- Takuma Higo
- Department of Applied Chemistry, Waseda University, Tokyo 169-8555, Japan
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- Shu Tanaka
- Department of Applied Physics and Physico-Informatics, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan
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- Yoshihiro Yayama
- Central Technical Research Laboratory, ENEOS Corporation, 231-0815, 8 Chidoricho, Naka-ku, Yokohama, Kanagawa 100-8162, Japan
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- Makoto Nakamura
- Quantum Research Center, Fujitsu Ltd., 4-1-1 Kamiodanaka, Kawasaki, Kanagawa 211-8588, Japan
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- Koichi Kimura
- Quantum Research Center, Fujitsu Ltd., 4-1-1 Kamiodanaka, Kawasaki, Kanagawa 211-8588, Japan
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- Yasushi Sekine
- Department of Applied Chemistry, Waseda University, Tokyo 169-8555, Japan
Description
Quantum annealing has been used to predict molecular adsorption on solid surfaces. Evaluation of adsorption, which takes place in all solid surface reactions, is a crucially important subject for study in various fields. However, predicting the most stable coordination by theoretical calculations is challenging for multimolecular adsorption because there are numerous candidates. This report presents a novel method for quick adsorption coordination searches using the quantum annealing principle without combinatorial explosion. This method exhibited much faster search and more stable molecular arrangement findings than conventional methods did, particularly in a high coverage region. We were able to complete a configurational prediction of the adsorption of 16 molecules in 2286 s (including 2154 s for preparation, only required once), whereas previously it has taken 38 601 s. This approach accelerates the tuning of adsorption behavior, especially in composite materials and large-scale modeling, which possess more combinations of molecular configurations.
Journal
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- JACS Au
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JACS Au 3 (4), 991-996, 2023-03-27
American Chemical Society (ACS)