In our laboratory, material properties under extreme conditions are studied by utilizing computer simulation methods based on
the theory of electronic state, the molecular dynamics, and the first-principle electronic state calculations.
The word "first-principle" means solving fundamental equations which rule electrons with basic physical constants such as Planck constants and eliminating empirical parameters.
The importance of the first-principle calculation is that it can be applied to the system such as extremely high-pressure condition, complicated bulk surface/interface state, and nanostructures where experimental observations are difficult or sufficient information cannot be obtained by experiments.
Here, recent principal research topics are introduced aiming at undergraduate students.
Development of Calculation Methodologies
Density Functional Theory
First-Principles Molecular Dynamics
Path-Integral Molecular Dynamics
Quantum Monte Carlo
Structural exploration over saddle
points of the potential-energy surface