Accelerating Optimal Elemental Configuration Search in Crystal using Ising Machine

Autor:	Ichikawa, Kazuhide, Ohuchi, Satoru, Ueno, Koki, Yokoyama, Tomoyasu
Rok vydání:	2023
Předmět:	Condensed Matter - Materials Science Physics - Computational Physics
Druh dokumentu:	Working Paper
Popis:	This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method in the form of a QUBO function, enabling efficient problem-solving via Ising machines. We have successfully obtained reasonable solutions for crystal structures consisting of over 10,000 atoms. Notably, we have also obtained plausible solutions for optimization problems with constrained solutions, such as situations where the composition ratio of atomic species is predetermined. These findings suggest that Ising machines can be valuable tools for addressing materials science challenges. Comment: 6 pages, 4 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2305.19625 Zobrazit plný text záznamu View this record from Arxiv