639 citations · 2.3k across the 35 of their papers we have counts for
35 papers
Extended Ensemble Molecular Dynamics for Thermodynamics of Phases
Gang Seob Jung, Yoshihide Yoshimoto, Kwang Jin Oh +1
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase…
Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
Jun Tsuchiya, Motoyuki Shiga, Shinji Tsuneyuki +1
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-…
Microscopic mechanism of ultrashort-pulse laser ablation of metals: a molecular dynamics study incorporating electronic entropy effects
Yuta Tanaka, Shinji Tsuneyuki
The microscopic mechanism of metal ablation induced by ultrashort laser pulse irradiation is investigated. A two-temperature model scheme combined with molecular dynamics (TTM-MD)…
Lattice dielectric properties of rutile : First-principles anharmonic self-consistent phonon study
Tomohito Amano, Tamio Yamazaki, Ryosuke Akashi +2
We calculate the lattice dielectric function of strongly anharmonic rutile from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the…
A Noise-Robust Data Assimilation Method for Crystal Structure Prediction Using Powder Diffraction Intensity
Seiji Yoshikawa, Ryuhei Sato, Ryosuke Akashi +2
Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffracti…
Accelerating Simulated Annealing of Glassy Materials with Data Assimilation
Yuansheng Zhao, Ryuhei Sato, Shinji Tsuneyuki
The ultra-long relaxation time of glass transition makes it difficult to construct atomic models of amorphous materials by conventional methods. We propose a novel method for build…