High-accuracy Hierarchical and Many-body Schemes for Materials Simulations

Research Project Outline

Based on the density functional theory and theories for strongly correlated electrons, we innovate first-principles simulation methods by accurately estimating Coulomb interaction effects. Hierarchies in multi energy scale and diversity of material properties generated by competitions of kinetic and interaction energies will be elucidated. We will replace the "single-particle approximation", which has played a key role in semiconductor electronics, with many-body quantum simulation methods, by which enable us to clarify "quantum and macroscopically collective behavior" and "giant response" generated by strong electron correlations.