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
Lectures on Computational Material Science using MateriAppsLive! and OpenMX
Ab initio phonon calculations for Ca5Ir3O12
ISSP Activity Report 2017…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
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
Paper for ALF
Martin Bercx, Florian Goth, Johannes S. Hofmann, Fakher F. Assaad, SciPost Phys. 3, 013 (2017); arXiv:1704.001…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
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
First-principles calculations of magnetic ultrathin films on surfaces
Activity Report 2017…Read More