From Atoms to Materials: Algorithmic Breakthrough Fuels the Quest for New Crystals (IMAGE)

University of Liverpool

From Atoms to Materials: Algorithmic Breakthrough Fuels the Quest for New Crystals

Caption

The atomistic structure of the crystalline material garnet corresponds to the crater on the potential energy surface full of rough mountains, hills, and valleys. Finding it computationally is very hard, but by fixing a mesh on this surface, advanced algorithms and quantum computers can be used to find the lowest lying vertex. A subsequent tweak reveals the garnet structure, which comes with the optimality guarantee.

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University of Liverpool

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