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This book is separated into two parts. The first part deals with crystal structure prediction of different materials. The materials of interest are, selenium, tellurium, arsenic and antimony. We are especially interested in Van der Waals (vdW) interactions, which play an important role in these materials. These vdW interactions can lead to problems for density functional calculations (DFT) with a local density approximation (LDA) or a generalized gradient approximation (GGA). In the second part we tried to predict the melting temperature of silicon. Previous investigations on this problem led to a melting temperature far below the experimentally measured melting temperature. With the use of the HSE06 functional we improved the melting temperature prediction, compared to previous calculations using DFT-LDA.

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Dorner, Florian
Florian Dorner studied physics at the University of Vienna (Master of Science). He graduated in May 2017 in the field of computational material science (Supervisor Prof. Georg Kresse). After 2017 he worked as a technical project manager for software engineering in Graz.

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