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
Determination of Scattering Length of Bose-Hubbard Model by Quantum Monte Carlo Simulations
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
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
First-principles Thermodynamics and Statistical Mechanics Simulations of Catalytic Reactions at Solid Surfaces
ISSP Activity Report 2018…続きを読む
Rotational dynamics in [Cnmim][PF6] ionic liquids
ISSP Activity Report 2017…続きを読む
First-principles calculations of magnetic ultrathin films on surfaces
Activity Report 2017…続きを読む
Rashba effects in surface-Bi nanostructures
ISSP Activity Report 2018…続きを読む
Prediction of properties of organic ferroelectrics and piezoelectrics by first-principles calculation
ISSP Activity Report 2018…続きを読む
Papers using PolyParGen
M. Yabe, K. Mori, K. Ueda, M. Takeda, Journal of Computer Chemistry, Japan -International Edition Vol. 5, 2018…続きを読む