Crystal Structure Prediction and its Application in Earth and Materials Sciences

Crystal Structure Prediction and its Application in Earth and Materials Sciences

Qiang Zhu

Feb 18, 2013

1 Abstract
2 Dedication
3 Acknowledgements
1 Background
2 Methods
3 Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications
4 First-Principles determination of the structure of magnesium borohydride
5 Stability of xenon oxides at high pressures
6 Novel Stable Compounds in the Mg-O System under High Pressure
7 Denser than Diamond: Ab initio Search for Superdense Carbon Allotropes
8 Evolutionary Metadynamics: a Novel Method to Predict Crystal Structures
9 Appendix1: Xenon oxides at high pressures
10 Appendix2: Low-enthalpy $sp^3$ carbon allotropes from evolutionary metadynamics simulation

Crystal Structure Prediction and its Application in Earth and Materials Sciences