Taisuke Ozaki Associate Professor
Research Center for Simulation Science

■Degrees

B.S. from Ibaraki University(1993), M.S.from JAIST(1997), Ph.D from JAIST(2000)

■Professional Career

Researcher of SANYO COLOR WORKS(1993)、Researcher of JRCAT(2000)、Researcher of AIST(2001)、associate professor of RCIS, JAIST(2007)、part-time instructor of Gifu　University(2007)

■Specialties

Computational material sciences

■Research Keywords

Material sciences, large-scale electric structure calculations, density functional theoty

■Research Interests

Development of large-scale electronic structure calculation methods
The density functional theory is a standard tool for comprehensive understanding of a wide variety of materials in spite of a relatively small computational cost. Nevertheless, it is still a challenging task to apply the theory to large-scale systems consisting of more than thousands atoms because of the cubic scaling. To extend the applicability of the theory to large-scale systems, we have been developing an efficient method based on Krylov subspaces in which the computational cost scales only linearly as a function of atoms.
First-principle study of magnetoelectric effect
Toward exploration of multi-functionalities, arising from cross-correlation phenomena, of nano-scale materials such as superlattice structures, interfaces, and molecular magnets, we develop a first-principle simulator, OpenMX, based on the relativistic quantum theory, and establish a series of globally competitive software packages for material design. In addition, we systematically perform large-scale simulations for the cross-correlation phenomena with a detailed analysis based on a quantum field model theory as a guiding principle, and propose possible mechanisms for novel cross-correlation phenomena and specific materials showing the phenomena prior to experiments.
First-principle study of nano-scale conductors
We develop a first-principle method for calculating transport properties of superlattice structures, quantum wires, and molecular devices, based on non-equilibrium Green’s function, and apply the method to spin-dependent transport and orbital order induced resistance phenomena.

■Publications

◇Published Papers

First-principles study of interface structure and energy of Fe/NbC，H. Sawada, S. Taniguchi, K. Kawakami, and T. Ozaki， Modelling Simul. Mater. Sci. Eng.，21，4，12pp，24 April 2013
First-Principles Study of Multiterminal Quantum Interference Controlled Molecular Devices.，Y.Okuno, T.Ozaki，J. Phys. Chem. C, 2013, pp 100-109，117，1，10pp，2013/01
Experimental evidence for epitaxial silicene on diboride thin films，A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang, and Y. Yamada-Takamura，Physical Review Letters . (Selected for the June 25, 2012 issue of Virtual Journal of Nanoscale Science & Technology)(Open Access, http://link.aps.org/doi/10.1103/PhysRevLett.108.245501)，108，245501，2012

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◇Lectures and Presentations

A three-dimensional domain decomposition method for large-scale ab initio electronic structure calculations.，Truong Vinh Truong Duy and Taisuke Ozaki，SIAM CSE2013，Boston, Massachusetts, USA，2013年2月25日-3月1日
A three-dimensional domain decomposition method for large-scale ab initio electronic structure calculations.，Truong Vinh Truong Duy and Taisuke Ozaki，Conference on Computational Physics (CCP2012)，Integrated Research Center of Kobe University, and Nichii Gakkan (Hyogo-ken)，2012年10月14-18日
Massively Parallelized Density Functional Calculations for Large-Scale Systems Including a Hundred Thousand Atoms，taisuke Ozaki，ISHH2012，National Center of Sciences, Tokyo, Japan，Feb. 19-21, 2013