Materials Theory and Simulations

Laboratory for Materials and Structures

Institute of Integrated Research (IIR)

Institute of Science Tokyo

DAS Research Website

We are eager to develop and apply ab initio quantum mechanical techniques to comprehend and predict the ground-state, excited state, and kinetic characteristics of real materials. While significant progress has been made in this field, the accuracy of ab initio techniques in predicting "Structure-Property" relationship remains inadequate, leaving a gap between theoretical predictions and experimental outcomes. At the Institute of Science Tokyo, we focus on developing ab initio techniques and applying combinations of complementary ab initio methods to realistically model quantum phenomena in strongly correlated systems. Designing functional materials with strong electron-electron correlation and coupling between microscopic degrees of freedom is challenging, requiring a meticulous exploration of a vast chemical and/or configurational space with utmost accuracy. To address this, we integrate ab initio quantum mechanical techniques with cutting-edge Machine Learning approaches for materials design.

Our research activity involves the creation of Material-Specific Models to study materials at various length and time scales through a combination of Density Functional Theory (DFT), group theory, effective Hamiltonians, and advanced simulation techniques (Quantum and Classical Monte Carlo (MC), dynamical mean field theory (DMFT) and GW methods). Additionally, we are interested in employing data-driven electronic structure methods based on machine learning to provide quantitative descriptions and predictions of the properties of large atomistic systems.

Current research projects

1. Magnetism and spin-based functionalities

2. Theory of magnetic phase transitions

3. Ab initio simulations of the temperature and field dependence of crystal structures

4. Dielectric Phenomena in Solids

Research Funds

Research Group