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First-principles methods based on density functional theory have become an indispensable tool in scientific research. However, due to the high computational cost of first-principles and ab initio molecular dynamics calculations, investigating the structure and properties of large-scale systems still poses tremendous challenges. Molecular dynamics methods relying on machine learning interatomic potential functions can handle larger-scale systems, yet they still struggle to simulate mesoscopic structures containing over 10⁷ atoms.

We propose a universal effective Hamiltonian approach. By leveraging symmetry, we derive the energy expressions involving structural distortions and strain coupling of the system, and obtain the parameters of the effective Hamiltonian through an active machine learning method based on Bayesian linear regression. This computational method is three orders of magnitude faster than molecular dynamics methods, providing a powerful tool for the research of materials such as ferroelectrics, dielectrics, ionic conductors, and high-entropy alloys. Taking the structures of BaTiO₃, Pb(Zr₀.₇₅Ti₀.₂₅)O₃ and (Pb,Sr)TiO₃ systems as examples, the accuracy of this method has been verified by comparing it with results from conventional parameterization methods and experimental data.

Yang Yurong is a professor at Nanjing University and a recipient of the National Program for the Introduction of Foreign Experts (Youth Project). He once served as a research assistant professor and associate professor at the University of Arkansas in the United States.

His research focuses on developing and applying methods including first-principles, Monte Carlo, and molecular dynamics to study the design of materials and devices related to multiferroic materials, ferroelectric materials, and magnetic materials.

His research team has published more than 120 academic papers in prestigious journals such as Nature, Nature Materials, Nature Nanotechnology, Physical Review Letters, and Nature Communications, including 14 papers in Physical Review Letters and over 30 papers in the Physical Review series.

At the invitation of the French Physical Society and the Institute of Physics (UK), he has written review papers for international physics journals namely Comptes Rendus Physique (France) and Journal of Physics: Condensed Matter (UK). He has also delivered invited lectures at international conferences such as the APS March Meeting at the invitation of the American Physical Society and other academic organizations.