Large-scale device-material research by massively parallel electronic structure calculation and data science
Activity Report 2017…Read More
Coarse grained MD simulation for fracture and reinforcement of polymer materials
Activity Report 2017…Read More
First-principles calculations of magnetic ultrathin films on surfaces
Activity Report 2017…Read More
Papers using Bader Charge Analysis
W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: C…Read More
Publications using almaBTE
http://www.almabte.eu/index.php/publications/…Read More
Large-Scale First-Principles Calculations of the Interfacial Microstructure of Magnetic Materials Using OpenMX Running on the K Computer
There is a great social demand for the development and enhancement of permanent magnet materials that minimize…Read More
Lectures on Computational Material Science using MateriAppsLive! and OpenMX
Paper for ALF
Martin Bercx, Florian Goth, Johannes S. Hofmann, Fakher F. Assaad, SciPost Phys. 3, 013 (2017); arXiv:1704.001…Read More
First-Principles Calculation using PHASE: Lithium-Ion Rechargeable Battery and Search for the Cause of Degradations
Lithium-ion rechargeable batteries are charged and discharged by lithium ions traversing between the cathode/a…Read More
Large-Scale Molecular Dynamics Simulation of All Atoms of an Adhesive Interface Using MODYLAS
Akira Shimazu (Nitto Denko Corporation) Lamination of materials using adhesives is an indispensable technique …Read More