Chang-Ti published his paper 'Predicting interface structure using the minima hopping method' in Physical Review Materials

Paper paragraph: Chou et al.’s work focuses on predicting atomic-scale structures at complex materials interfaces, where subtle rearrangements can strongly influence functional properties. In recent research, he adapts and extends the minima hopping method (MHM) for interfacial structure prediction, combining efficient global exploration on an empirical potential energy surface with targeted refinement using first-principles density functional theory. By biasing the search toward reconstructions near the interface while preserving crystalline bulk regions, this approach enables robust discovery of both stoichiometric and nonstoichiometric grain-boundary structures in benchmark perovskite systems (SrTiO₃), often matching or improving upon prior state-of-the-art methods in stability and efficiency

DOI: https://doi.org/10.1103/zg25-qf5p