Doctor of Science

No

Quantum Chemistry, Solid State Chemistry, Computational Materials Designing

0000-0003-3093-3779

00years00months

In our laboratory, we design nanoscale devices from a microscopic point of view using computational methods based on quantum mechanics, and develop multi-scale algorithms that enable to describe macroscopic dynamics from microscopic information. Specific examples of the research include the design of molecular devices by quantum transport calculations, and the design of electrochemical devices by first-principles and Monte Carlo calculations. In addition, we are developing quantum algorithms to utilize quantum computers, which have been developing rapidly in recent years, for research and development of molecular and solid state materials. We are also theoretically designing a new quantum computer by discovering new quantum phenomena.

Research Interests

• ＜Atomistic flux simulation from first principles and Monte Carlo method＞
  
  With the development of computers and first principles methods, we can investigate the stability, reactivity, and materials properties of bulk and interface systems from the atomistic point of view, although we still have the limitations on the system sizes and target materials. If the atomistic simulations can be applied to much larger systems in longer time-scale dynamics, the simulations will be very powerful tool for the precise designing of devices. However, first principles methods are in general limited to pico second dynamics for few hundreds of atoms, and in fact, there is a problem in which any answer cannot be obtained in such a limited simulation. To break through this upper limit extensively, we have developed a multi-scale dynamics approach, a parallelized kinetic Monte Carlo, on the basis of first principles electronic structure calculations. We are now working on the device designing from the atomistic point of view by using the multi-scale dynamics approach.
  keyword : first principles method, Monte Carlo, Device designing
  2019.09.
• ＜Molecular device and quantum transport＞
  
  Since chemical bonding between the organic molecule and the metal electrode is necessary for molecule-metal interfaces, a relatively strong bonding has an advantage for the robust interfaces. However, fluctuations in the bonding (i.e., adsorption) structures and its accompanied changes of the interface states and dipole result in complicated electronic states of organic molecules-metal interfaces. Although this is true, when an organic molecule is used as an electronic device, we can expect a tunneling current through the molecule. We clarified the correlation between the current path on the molecule and the electronic state of the molecule, which is important for the designing of the organic molecule/metal functional interfaces such as switching devices and quantum computing devices.
  keyword : Molecular device, quantum transport
  2002.05.

Academic Activities Membership in Academic Society

• The Chemical Society of Japan

Educational Activities