「Elucidation and design of hyper-ordered structures by electronic structure calculations 」
(National Institute for Materials Science, Senior researcher, large-scale first-principles calculations)
(Osaka University, Professor, electronic structure calculations of surfaces and interfaces)
(Hiroshima City University, Professor, computational science of biomaterials)
(National Institute for Materials Science, Principal Investigator, large-scale first-principles calculations)
Elucidation and prediction of the detailed structure, physical properties, and reactivity of “hyper-ordered materials” with high accuracy using theoretical calculations
(1) High-accuracy investigation of atomic and electronic structures of hyper-ordered materials by large-scale first-principles calculations.
(2) Reaction analysis by first-principles molecular dynamics simulations cooperating with machine learning and statistical analysis.
(3) Based on (1) and (2), we aim to reveal the correlation between these “hyper-ordered structures” and their functional properties.
Our first-principles calculations will be based on the information from experiments by A01, A02 and machine learning by A03-2, and the calculation results will be fed back to design new materials by A01-2.