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Quantum annealing for predicting crystal structures

Paper Authors:

Yannick Couzinie,

Yusuke Nishiya,

Hirofumi Nishi,

Taichi Kosugi,

Hidetoshi Nishimori,

Yu-ichiro Matsushita

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Key Details

Proposes quantum annealing for crystal structure prediction

Represents structures via binary variables on a grid

Shows optimizing density & configuration simultaneously works

Finds good structures even on rough grids

AI generated summary

Quantum annealing for predicting crystal structures

This paper proposes using quantum annealing to predict crystal structures from only chemical composition. It represents the crystal structure by placing binary variables on a grid indicating atom presence. The resulting optimization problem is solved with simulated and quantum annealing. Key results show simultaneously optimizing for density and configuration works well, and rough grids find good structures.

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