4 citations · 7 across the 4 of their papers we have counts for
4 papers
Nuclear Quantum Effects on Proton Diffusivity in Perovskite Oxides
Shunya Yamada, Kansei Kanayama, Kazuaki Toyoura
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) b…
Quantitative evaluation of nuclear quantum effects on the phase transitions in BaTiO3 using large-scale molecular dynamics simulations based on machine learning potentials
Kansei Kanayama, Kazuaki Toyoura
The machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crysta…
First-principles study of phase transition in cadmium titanate by molecular dynamics incorporating nuclear quantum effects
Kansei Kanayama, Kazuaki Toyoura
First-principles molecular dynamics (FPMD) simulations were applied for the paraelectric-ferroelectric phase transition in the perovskite-type cadmium titanate, CdTiO3. Since the p…
Machine-learning-based sampling method for exploring local energy minima of interstitial species in a crystal
Kazuaki Toyoura, Kansei Kanayama
An efficient machine-learning-based method combined with a conventional local optimization technique has been proposed for exploring local energy minima of interstitial species in…