Kyoko Ichinoseki

Electron Transport in Molecular Enamel Wires

The electronic transport through a single molecular enamel wire such as an inclusion complex between polythiophene (PT) and β-cyclodextrin (β-CD) molecules has been investigated by the nonequilibrium Greens function formalism of quantum transport and density functional theory (DFT) of electronic structures using local orbital basis sets. Major conducting channels in all structures correspond to the states extended along the entire length of the system. Encapsulating PT in β-CDs might be a good method for obtaining an isolated single molecular wire, practicularly if accompanied by doping in order to enhance the conductance.

Numerical simulation of convection depth in shear cell under microgravity

Abstract By applying the idea of an isotope trace experiment, the concept of isotope trace in hydrodynamics simulation is proposed. The isotope concentration is conceived as a numerical marker to trace the convection and estimate numerically the convection depth due to shearing in shear cell under microgravity. Two different shearing rates, 2mm/s and 20mm/s, are investigated, and results demonstrate that the isotope depths are same for both cases at the termination of shearing, but the effect of residual flow field after shearing is different.

Efficiency of Parallel Machine for Large-Scale Simulation in Computational Physics

In this paper, we report on the efficiency of parallelization for atomistic-level large-scale simulations. Tight-binding and ab-initio molecular dynamics simulations are carried out on a supercomputer HITAC S-3800/380 and on a parallel computer HITAC SR2201. We compare the efficiencies of the two different machines based on large scale simulations to investigate advantages and disadvantages of parallel architecture.

Realization of a computer simulation environment based on ITBL and a large scale GW calculation performed on this platform

An extraordinarily large GRID environment has been established over Japan by using SuperSINET based on ITBL connecting 4 supercomputer facilities. This new supercomputing environment has been used for a large scale numerical simulations using original ab initio code TOMBO and several remarkable results have already been obtained to proof that this newly built computer environment is actually useful to accelerate the speed of designing and developing advanced functional materials expected to be used in nanotechnology.