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Crystal Structure Prediction and its Application in Earth and Materials Sciences : Methods

2 Methods

Searching for global minimum involves two levels of optimization, global level and local level. At global level, there are several artificial intelligence algorithms, and here I would mainly talk about evolutionary algorithm. For the local optimization (i.e. structural relaxation), different types of force fields, optimization algorithms are discussed. This chapter is mainly based on two books Modern Methods of Crystal Structure Prediction (edited by Artem R. Oganov)3 and Electronic Structure (written by Richard M. Martin)21, and as well as on-line Wikipedia.

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