Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion

Hiroshi Sampei, Koki Saegusa, Kenshin Chishima, Takuma Higo, Shu Tanaka, Yoshihiro Yayama, Makoto Nakamura, Koichi Kimura, Yasushi Sekine

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)991-996
Number of pages6
JournalJACS Au
Volume3
Issue number4
DOIs
Publication statusPublished - 2023 Apr 24

Keywords

  • Combinatorial explosion
  • Coverage
  • Multimolecular adsorption
  • Quantum annealing

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Analytical Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry

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