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Evolutionary Metadynamics: a Novel Method to Predict Crystal Structures

CRYSTENGCOMM, no. 10 (2012): 3596-3601

Cited by: 53|Views6

Abstract

A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a reasonable initial structure. We use the cell shape as collective variable and evolutionary variation o...More

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