Renewal proposal for XSEDE computing time

1 Abstract The general objective of the proposed research is to use ab initio techniques to develop a fundamental understanding of the relationship between the atomic and electronic structure of nanostructured materials and their functional properties. Our research will both expand upon the work performed in the past year using XSEDE resources and embark on the study of important new systems. In particular, we will focus on phenomena in electronically correlated transition metal oxides, controlling surface chemistry on ferroelectric transition metal oxides, ferroelectric/semiconductor interfaces, elastooptic properties of semiconductors, electronic excitations in oxide materials, twodimensional topological insulators, and benchmarking of metal organic framework materials for hydrogen storage. This research is funded by NSF MRSEC DMR-1119826, NSF ACI-1339804, NSF DMR-0808665 (no cost extension), and Theme 1 of Functional Accelerated nano-Material Engineering (FAME).