Project: “Research on Materials Design Simulation”
Materials with innovative properties and functions are highly desired for various fields of science and technology. To meet this urgent requirement, we intend to develop a cutting-edge foundation of theories and computational science technologies which enable us to analyze and predict with high accuracy the properties of individual materials and the interactions between them, and to provide the guiding principles of materials design which lead to a breakthrough in development of practical devices/systems such as low electricity consumption devices and environmentally friendly products.
Sub Theme1: Simulation Research on Functions of Surfaces/Interfaces
We are aiming to develop the computational science technologies which analyze and predict accurately the interactions between various materials based on the first-principles theory, and to elucidate and design the innovative functions of nano-scale surfaces/interfaces.
Sub Theme2: Simulation Research on Fundamental Properties of Materials
In this subproject, we are focusing on the problems of applications of the first-princples theory to various kinds of materials properties. The fundamental bulk properties are specially being investigated to mark up the points of the development.
Sub Theme3: Theoretical Designing of Novel Quantum Functions in Low Dimensional Condensed Matters
The primary goal of our subtheme is to unveil quantum functions lurking within materials but have previous gone unnnoticed. To this end we make heavy use of analytical tools of high sophistication, often originating in high-energy physics (our stock of artillery ranges from nonperturbative field theory methods and topological arguments to exactly solvable solutions and renormalization group techniques), along with powerful numerical schemes which can incorporate the effect of quantum fluctuations (among them are the quantum Monte Carlo method and the density matrix renormalization group method).
Sub Theme4: Simulation Research on Microstructure Formation in Materials
Materials properties are highly depend on their microstructure. To investigate various stages of phase transformation and micorstructure formation in materials from atomic to macroscopic point of view, we use a variety of simulation techniques, such as molecular dynamics (MD), Monte Carlo (MC) method, CALPHAD method, and phase-field method, to transformation phenomena in materials to clarify the physics behind them and to predict the microstructure and properties of practical materials.