Speaker: Niloofar Zarifi
Location: Physics 175
Time: 14 July, 2015, 3:30
Computational approaches and structural prediction of high pressure molecular solids
Abstract: My talk is divided into two main sections. The first part is to examine the performance and reliability of several current density functionals in the description of the electronic structures of small band gap materials and strongly correlated systems. To accomplish the first goal, we employed density functional theory (DFT) and several correlation corrected functionals to investigate the properties of solid AlH3 and EuO at high pressure. The second objective of this investigation is to predict energetically stable crystalline structures at high pressure. The reliability and relative efficiency of two recently proposed structure prediction methods, viz, Particle Swarm Optimization (PSO) and the Genetic Algorithm (GA) were critically examined. We applied the techniques to two separate systems. The first system is solid CS2 which was recently found to be a superconductor with a critical temperature of 6 K from 60 – 120 GPa and second system is prediction of plausible crystalline structures of Xe-halides at high pressure.