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
Calculating Free Energies of Polymers Using ERmod and Designing Functional Polymer Membranes
Toray has launched its “Green Innovation Project,” which aims to contribute to addressing the Earth’s environm…Read More
Calculation of Magnetic Properties and Ground State of Various Novel Organic Radical Magnets by Using ALPS
Hironori Yamaguchi (Osaka Prefecture University) Owing to the wide diversity of chemical modifiers in organic …Read More
Large-Scale Molecular Structure Calculation Based on MP2 Method (Wave Functional Theory that Includes Electron Correlation) with DC
One of the most commonly used methods for calculating the electronic state of molecules and solids is the dens…Read More
Simulation of Magnetism and Self-Assembled Nanostructures in Magnetic Semiconductors using AkaiKKR
Kazunori Sato (Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka Universi…Read More