19 citations · 27 across the 3 of their papers we have counts for
3 papers
physics.comp-ph2024★ 5 cited
Thermal Conductivity Calculation using Homogeneous Non-equilibrium Molecular Dynamics Simulation with Allegro
Kohei Shimamura, Shinnosuke Hattori, Ken-ichi Nomura +2
In this study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice…
physics.comp-ph2022★ 3 cited
Construction of Machine-Learning Interatomic Potential Under Heat Flux Regularization and Its Application to Power Spectrum Analysis for Silver Chalcogenides
Kohei Shimamura, Koura Akihide, Fuyuki Shimojo
We propose a data-driven approach for constructing machine-learning interatomic potentials (MLIPs) trained under a regularization with the aim of avoiding nonphysical heat flux. Sp…
cond-mat.mtrl-sci2013★ 19 cited
Does the bonding rule break down in AsSe glass?
S. Hosokawa, A. Koura, J. -F. Bérar +3
The local coordination numbers of AsSe glass were determined by a combination of anomalous x-ray scattering experiments, reverse Monte Carlo calculations, and {\it ab initi…