First-Principles Simulation Group

2016.04.01 Update

We are aiming to clarify and predict the materials properties and functions, such as dynamical processes on nano-structure formation, exotic properties of nano-scale materials and so on, by using first-principles simulation techniques. Efficient and reliable simulations techniques based on quantum mechanics are also developed.

Specialized Research Field

The research subject progressing at present is indicated below.
  • Surface/Interface Science: Surface Dynamics, Nano-Structured Surfaces
  • Electron Dynamics: Electron Transport, Molecular Electronics
  • Materials Science: Dielectric Materials, Metal Oxides, CNT
  • Bio-Systems: First Principles Simulations of Bio-system
  • Code/Method: Nano-simulation system, Linear-scaling DFT code

Group Leader


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First-Principles Simulation Group
1-1 Namiki, Tsukuba-city, Ibaraki, 305-0044 JAPAN
E-Mail: change "=" to "@")