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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cond-mat.mtrl-sci2026

A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in Crystals

Shunya Yamada, Kazuaki Toyoura

We propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our ap…

cond-mat.mtrl-sci2026

Metadynamics for Vacancy Dynamics in Crystals

Kazuaki Toyoura, Shunya Yamada

We propose a metadynamics-based (MetaD-based) approach to construct the free energy surface (FES) for vacancy dynamics in crystals. In this approach, the vacancy FES can be constru…