Papers using Bader Charge Analysis
W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: C…続きを読む
Publications using almaBTE
http://www.almabte.eu/index.php/publications/…続きを読む
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…続きを読む
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…続きを読む
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…続きを読む
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 …続きを読む
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…続きを読む
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 …続きを読む
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…続きを読む