activity
20152026
most citedA machine learning-based selective sampling procedure for identifying the low energy region in a potential energy surface: a case study on proton conduction in oxides

63 citations · 115 across the 11 of their papers we have counts for

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Showing 2024Show all

3 papers · 1 filter

cond-mat.mtrl-sci2024

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…

cond-mat.mtrl-sci2024

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…

cond-mat.mtrl-sci2024★ 3 cited

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…