TY - JOUR
T1 - Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion
AU - Sampei, Hiroshi
AU - Saegusa, Koki
AU - Chishima, Kenshin
AU - Higo, Takuma
AU - Tanaka, Shu
AU - Yayama, Yoshihiro
AU - Nakamura, Makoto
AU - Kimura, Koichi
AU - Sekine, Yasushi
N1 - Funding Information:
This work was partly achieved using the supercomputer system at the Information Initiative Center, Hokkaido University, Sapporo, Japan. Preferred Computational Chemistry provided the Matlantis for theoretical calculations. For annealing, DA3, Digital Annealer Ver.3 was provieded by Fujitsu Ltd. This work was partially supported by Demonstration Project of Innovative Catalyst Technology for Decarbonization through Regional Resource Recycling, the Ministry of the Environment, Government of Japan.
Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.
PY - 2023/4/24
Y1 - 2023/4/24
N2 - 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.
AB - 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.
KW - Combinatorial explosion
KW - Coverage
KW - Multimolecular adsorption
KW - Quantum annealing
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U2 - 10.1021/jacsau.3c00018
DO - 10.1021/jacsau.3c00018
M3 - Article
AN - SCOPUS:85151524097
SN - 2691-3704
VL - 3
SP - 991
EP - 996
JO - JACS Au
JF - JACS Au
IS - 4
ER -