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
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
First-principles calculations of magnetic ultrathin films on surfaces
Activity Report 2017…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
Machine learning and ab initio analyses of cuprate high-temperature superconductors
ISSP Activity Report 2020, p. 184-186…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
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
Electrochemical reaction analysis using density functional calculation + implicit solvation model 2
ISSP Activity Report 2020, p. 71-72…Read More
Monte Carlo study of Ising model with non-integer effective dimensions
ISSP Activity report 2017…Read More