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 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
Large-scale device-material research by massively parallel electronic structure calculation and data science
ISSP Activity Report 2018…続きを読む
Rashba effects in surface-Bi nanostructures
ISSP Activity Report 2018…続きを読む
First-principles study on the nanoscale physics of Nd2Fe14B
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
First-principles Thermodynamics and Statistical Mechanics Simulations of Catalytic Reactions at Solid Surfaces
ISSP Activity Report 2018…続きを読む
Magnetic properties of Fe/Pd(001) bilayer affected by quantum-well states in Pd layer
ISSP Activity Report 2018…続きを読む
ALAMODEの論文
T. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys: Condens. Matter 26, 225402 (2014). T. Tadano and S. Tsuneyuki,…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