1-6. Novel high-pressure materials prediction using high-throughput DFT calculations
Duck Young Kim
Center for High Pressure Science and Technology Advanced Research
Abstract: In high-pressure research, computational materials design becomes an essential tool prior to experimental synthesis by predicting crystal structures and estimate physical/chemical properties in extreme conditions, which enables in silico experiments. In this talk, I will show successful examples of ab initio random structure searching (AIRSS) based on density functional theory applied to high-pressure research and materials science. It has been applied to global geometry optimizations to predict energetically stable compositions and crystal structures, and local geometry optimizations to position molecules at confined geometries such as slab and defects. By comparing the prediction structures with experimental data, we reported several theory-driven novel materials synthesis in the field of high-pressure and materials science.
Prof. Kim is a staff scientist leading computational condensed matter theory group at HPSTAR. Dr. Kim received Ph.D from Uppsala University Sweden in 2009 and worked as a post-doctoral researcher at Cavendish laboratory UK until 2011 and geophysical laboratory (GL) untill 2014. He promoted to be a research scientist at GL until he joined HPSTAR. His research interest is on discovery of novel functional materials using high-pressure and understanding the corresponding fundametal mechanism. Dr. Kim is actively working on pressure-related energy frontier research and new transition metal hydro-oxides near core-mantle boundary conditions.