However, because the number of candidate adsorption configurations corresponding to combinations of adsorption sites increases exponentially with the number of molecules, establishing a plausible molecular configuration for each coverage region by theoretical calculations has proven to be difficult. Theoretical calculations are a powerful tool to ascertain both electronic and structural states and to simulate the adsorption phenomenon itself at the atomic level. Adsorption properties are influenced not only by extrinsic factors such as temperature and pressure, but also by intrinsic factors of surface states such as the electronic state, steric structure, and coverage.

(6) Fine control of adsorption behavior can therefore play an important role for energy conservation and sustainable societies. Molecular adsorption on solid surfaces is an important phenomenon of catalysis, (1) gas sensors, (2,3) separation and purification processes, (4) drug delivery, (5) and surface modification. Quantum annealing has been used mostly in toy models (knapsack problem, traveling salesman problem) and logistics, but we were the first to successfully use it to predict molecular adsorption in chemistry. This approach accelerates the tuning of adsorption behavior, especially in composite materials and large-scale modeling, which possess more combinations of molecular configurations. 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 method exhibited much faster search and more stable molecular arrangement findings than conventional methods did, particularly in a high coverage region. This report presents a novel method for quick adsorption coordination searches using the quantum annealing principle without combinatorial explosion. However, predicting the most stable coordination by theoretical calculations is challenging for multimolecular adsorption because there are numerous candidates. Evaluation of adsorption, which takes place in all solid surface reactions, is a crucially important subject for study in various fields. Quantum annealing has been used to predict molecular adsorption on solid surfaces.

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