29 citations · 62 across the 6 of their papers we have counts for
7 papers
An atom-based machine-learned dipole-moment model and application to conjugated systems
Yuansheng Zhao, Tamio Yamazaki, Ryohei Hosoya +2
We introduce a method for predicting the dipole moments of molecular systems by systematically decomposing the total dipole moment into the sum of atomic contributions using the wa…
Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-scale Simulations
Naoki Matsumura, Yuta Yoshimoto, Tamio Yamazaki +5
Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and pl…
Transferability of the chemical bond-based machine learning model for dipole moment: the GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol
Tomohito Amano, Tamio Yamazaki, Naoki Matsumura +2
We conducted a first-principles study of the dielectric properties of liquid propylene glycol (PG) and polypropylene glycol (PPG) using a recently developed chemical bond-based mac…
A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol
Tomohito Amano, Tamio Yamazaki, Shinji Tsuneyuki
We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier funct…
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…
Breakdown of time-temperature superposition in a bead-spring polymer melt near the glass transition temperature
Tamio Yamazaki
The breakdown of the time-temperature superposition (TTS) near its glass transition temperature (Tg) in simple bead-spring polymer melts with and without the chain angle potential…
Parametrization of coarse grained force fields for dynamic property of ethylene glycol oligomers/water binary mixtures
Tamio Yamazaki
To evaluate shear viscosity of ethylene glycol oligomers (EGO)/water binary mixture by means of coarse-grained molecular dynamics (CG-MD) simulations, we proposed the self-diffusio…