Overview of modern computational methods in the research of advanced materials from bulk crystals to nanoscale structures

Overview of modern computational methods in the research of advanced materials from bulk crystals to nanoscale structures
Conference Title: The 28th Molecular Modeling Workshop 2014
Date and Places: Erlangen, Germany, 17th - 19th March 2014

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Author(s):
dr. Dejan Zagorac (1-2)prof. dr. J. Christian Schön (1)dr. Jelena Zagorac (1-2), prof. dr. Martin Jansen (1)

Affiliations:
1. Max Planck Institute for Solid State Research, Stuttgart, Germany
2. Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany

Keywords: Crystal structure prediction, ab initio, data mining, zinc oxide (ZnO), lead sulfide (PbS)