用伊辛机黑箱优化确定稳定质子构型

IF 3.2 3区 化学 Q2 CHEMISTRY, PHYSICAL
Jianbo Lin*, Tomofumi Tada*, Ai Koizumi, Masato Sumita, Koji Tsuda and Ryo Tamura*, 
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引用次数: 0

摘要

固体材料中稳定的质子构型是固体质子导电材料理论微观研究的先决条件。然而,为了找到稳定的质子构型,需要考虑大量的初始原子构型,并且每个初始构型都需要使用密度泛函理论方法进行弛豫计算。因此,确定稳定的配置是一项困难且耗时的任务。此外,当模拟细胞的尺寸或掺杂原子的数量增加时,初始构型的数量会导致组合爆炸,使计算变得不可行的。在这项研究中,黑箱优化与伊辛机和密度泛函计算相结合,以有效地搜索稳定的质子构型。选择典型的高质子导电氧化物掺杂锆酸钡作为模型体系。伊辛机器能够快速选择初始原子构型,最终在随后的弛豫计算后得到稳定的质子构型。这种优化策略应该能够解决与固态材料结构优化相关的各种问题,从而促进新的科学发现。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Determination of Stable Proton Configurations by Black-Box Optimization Using an Ising Machine

Stable proton configurations in solid-state materials are a prerequisite for the theoretical microscopic investigation of solid-state proton-conductive materials. However, a large number of initial atomistic configurations should be considered to find stable proton configurations, and relaxation calculations using the density functional theory approach are required for each initial configuration. Consequently, the determination of stable configurations is a difficult and time-consuming task. Furthermore, when the size of the simulation cells or the number of doped atoms increases, the number of initial configurations leads to a combinatorial explosion, rendering the computation infeasible. In this study, black-box optimization was combined with an Ising machine and density functional calculations to perform an efficient search for stable proton configurations. Scandium-doped barium zirconate, a typical high-proton conductive oxide, was selected as the model system. The Ising machine was able to rapidly select the initial atomistic configuration, ultimately leading to stable proton configurations after subsequent relaxation calculations. This optimization strategy should be able to solve various issues related to configuration optimization in solid-state materials, thereby promoting novel scientific discoveries.

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来源期刊
The Journal of Physical Chemistry C
The Journal of Physical Chemistry C 化学-材料科学:综合
CiteScore
6.50
自引率
8.10%
发文量
2047
审稿时长
1.8 months
期刊介绍: The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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