# Crystal structure prediction based on density functional theory

Amsler, Maximilian Kei. Crystal structure prediction based on density functional theory. 2014, Doctoral Thesis, University of Basel, Faculty of Science.

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Official URL: http://edoc.unibas.ch/diss/DissB_10820

In 1994, Angelo Gavezzotti published an article titled Are Crystal Structures Predictable?'', providing simultanously the simple answer: no''. Meanwhile, with increasing computational resources, the situation has changed and prediction of crystal structures from first principle calculations has become feasible, while still remaining a demanding task. In 2004, the minima hopping method was developed and has there-since been successfully applied to predict structures in a wide range of non-periodic systems. In this thesis, we present an extended version of the minima hopping method for crystal structure prediction by generalizing the efficient search algorithm for finding the most stable structures within any periodic system. As applications of this approach, we investigated binary Lennard-Jones benchmark mixtures, silicon crystals, high pressure phases of carbon resulting from cold compressed graphite, superconduction phases in disilane and low energy structures in the hydrogen storage material LiAlH4.