Numerical analysis of non-equilibrium dynamics of polymeric liquid and solid
ISSP Activity Report 2018…続きを読む
First-principles study of ionization and diffusion of metal atoms at metal/solid interfaces in electric fields: toward semiconductor and organic substrates
ISSP Activity Report 2018…続きを読む
Electronic structure of light rare earth permanent magnets
Saturation magnetic polarization of the system plotted against the lattice constant and the fictitious atomic …続きを読む
「京」を利用したタイヤ用ゴム材料のJOCTA/VSOPによる大規模粗視化分子動力学シミュレーション
我々は、高性能なタイヤ用ゴム材料の研究開発に最新のシミュレーション技術を活用しています。一般にゴム材料開発の現場では、粘弾性、強度、耐候性などの様々な要求性能に応じて配合や工程を調整しています。しかし、その調整には多大な…続きを読む
Design of organic structure-directing agents for the synthesis of zeolites with controlled active sites
ISSP Activity Report 2017…続きを読む
Large-scale device-material research by massively parallel electronic structure calculation and data science
ISSP Activity Report 2018…続きを読む
Monte Carlo study of Ising model with non-integer effective dimensions
ISSP Activity report 2017…続きを読む
MateriAppsLive! とOpenMX を用いた計算材料学の講義
Determination of Scattering Length of Bose-Hubbard Model by Quantum Monte Carlo Simulations
Activity report 2017…続きを読む
Direct coupling of replica exchange Monte Carlo method with first-principles calculations for thermodynamic sampling of configurational disorder in solids
ISSP Activity Report 2018…続きを読む