Quantum Annealing for Functional Molecular Assemblies

点击翻译按钮获取中文摘要

Computational methods for predicting the assembly of surface-adsorbed molecules will accelerate breakthroughs in nanotechnology. During FY2022, we developed a quantum annealing method to predict the orientations of porphyrin molecules adsorbed to a gold surface. This system involves realistic, density functional theory-calculated intermolecular and surface-molecule potentials, but is also simple enough to be expressed as an Ising model. It is therefore a relevant target for developing quantum annealing algorithm. With this method, we succeeded to correctly predict the orientations of the molecules within a few minutes of computational time on a laptop, thereby confirming the ability of quantum annealing to be applied to molecular self-assembly phenomena.