Computational Materials Science Seminars

Latest News

  • The 18th Asian Workshop on First-Principles Electronic Structure Calculations will be held in 9-11 Nov. 2015. For more information, please see the following website:
  • The 3rd hands-on workshop on electronic structure methods implemented in OpenMX and QMAS codes was held at the Institute for Solid State Physics (ISSP), the University of Tokyo, Japan, in 11-13 May, 2015
  • The best poster award at ISC'14, held in June 22-26, 2014, Leipzig, Germany, was given for the research
    " OpenFFT: An Open-Source Package for 3-D FFTs with Minimal Volume of Communication" by Truong Vinh Truong Duy and Taisuke Ozaki.

  • The study entitled "A method of orbital analysis for large-scale first-principles simulations" was published in J. Chem. Phys. (Published online June 24). The research was conducted in collaboration with Dr. Ohwaki of NISSAN Research Center and Dr. Ohtani of AIST. J. Chem. Phys. 140, 244105 (10 pages) (2014)
  • The study entitled "Strain effects on the magnetic anisotropy of Y2Fe14B examined by first-principles calculations" was published in Appl. Phys. Lett. (Published online June 16). The research was conducted in collaboration with Prof. Gohda's group of Tokyo Institute of Technology and Prof. Tsuneyuki's group of University of Tokyo. Appl. Phys. Lett. 104, 242403 (4 pages) (2014)
  • Prof. Ozaki gave two lectures on O(N) methods for DFT calculations as a part of a lecture course "scientific computing B" organized by CMSI on 12 and 19th June in Osaka University. The materials shown in the lectures can be downloaded from the CMSI website.
  • Prof. Ozaki had left his position at JAIST at the end of May 2014, and as of June 1st, he has moved as a Project Professor to Institute for Solid State Physics (ISSP),The University of Tokyo, and largely involved in Computational Materials Science Initiative (CMSI). Thank you so much for all the support during the time I worked for JAIST.

Past News (Until May 2014 at JAIST)

  • The study entitled "Systematic study of electronic and magnetic properties for Cu12-xTMxSb4S13 (TM=Mn, Fe, Co, Ni, and Zn) tetrahedrite" was published in J. Appl. Phys. (Published online April 9). The research was conducted in collaboration with Dr. Suekuni of Hiroshima University and Prof. Koyano's group of JAIST. J. Appl. Phys. 115, 143702 (5 pages) (2014)
  • The study entitled "Microscopic origin of the π states in epitaxial silicene" from collaborative work of Takamura-Yamada group (School of Materials Science, JAIST), Hasegawa group (ISSP, Univ. Tokyo), and Ozaki group was published in Appl. Phys. Lett. (Published online January 16). Appl. Phys. Lett. 104, 021605 (4 pages) (2014)

Past Seminars (Until May 2014 at JAIST)
"Simulation Science" Seminars hosted by RCSS, JAIST

  • 8th Simulation Science Seminar
    • TITLE: Understanding the STM and AFM contrast in graphene, reducible oxides and biomolecules
    • SPEAKER: Ruben Perez (Professor, Theory of Condensed Matter Department, Universidad Autonoma de Madrid,
    • DATE/TIME: 2013 Nov. 18, 15:00-16:30
    • SUMMARY: We’ll review the computational tools and protocols developed in our group in order to study the mechanical and transport properties of materials, and its application to the understanding of the atomic-resolution images obtained with the scanning tunneling (STM) and the force microscope (AFM) by different experimental groups on technologically relevant materials. Firstly, we’ll focus on tuning of the electronic properties of graphene through the creation of defect and edge states, looking, in particular, to the connection of graphene with metal surfaces. Combining high resolution STM experiments and DFT calculations, we have unambiguously unveiled the atomic structure of the boundary between a graphene zigzag edge and a Pt(111) step. The graphene edges minimize their strain by inducing a 3-fold edge-reconstruction on the metal side. We have shown the existence of an unoccupied electronic state exclusively localized in the C-edge atoms of a particular graphene sublattice, which could be used to develop new dual-channel devices. Metal oxides play a key role in a wide range of technological applications. While in many cases the same FM-AFM image can be explained by different models, and even different underlying tip-sample interactions, we show here that the combination of force spectroscopy (FS) measurements and first-principles simulations can provide an unambiguous identification of the tip structure and the image contrast mechanism in rutile TiO2 (110) and anatase TiO2 (101) surfaces. In the case of STM, we have made a comprehensive study of the (2√2x√2)R45゜ missing row reconstruction of the Cu(100) surface, using different tips and systematically varying bias voltage and tip sample distance, to explore the rich variety of image contrasts observed in the experiments. Our results achieve a conclusive understanding of fundamental STM imaging mechanisms and provide guidelines for experimentalists to achieve chemically selective imaging by selecting imaging parameters. Finally, we’ll present our recent work on the structure and functionality of biological systems in their native liquid environment. We’ll discuss the application of large-scale steered Molecular Dynamics simulations, based on classical potentials developed by the molecular biology community and the use of GPUs as processing units, provide insight into the protein-graphene biocompatibility, the flexibility map of human antibodies, and the hydration properties of self-assembled monolayers of single-stranded DNA and its possible use as a label-free DNA sensor.