「Elucidation and design of hyper-ordered structures by electronic structure calculations 」

Principal Investigator:
Ayako Nakata
(National Institute for Materials Science, Senior researcher, large-scale first-principles calculations)

Tadayoshi Morikawa
(Osaka University, Professor, electronic structure calculations of surfaces and interfaces)
Yu Takano
(Hiroshima City University, Professor, computational science of biomaterials)
Tsuyoshi Miyazaki
(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.