About me

I am a Postdoctoral Researcher at Westlake University (China), in the Multiscale Materials Modelling group of Prof. Shi Liu.

I specialise in small polaron transport in transition metal oxides, where strong electron-phonon coupling causes charge carriers to self-trap and hop between lattice sites in a thermally activated process.

My current focus is DeepPolaron, a machine learning framework for simulating small polaron transport. This allows polaron dynamics to be simulated at nanosecond timescales that are out of reach for conventional DFT, while maintaining the accuracy of optimally tuned hybrid functionals. An implementation is available in the development branch of DeePMD-kit.

I am also an active developer of the CP2K electronic structure package, with contributions including the implementation of CDFT forces and a CP2K+SMEAGOL interface for ab initio molecular dynamics under applied bias.

I am always happy to discuss potential collaborations, answer research questions, or give talks about my research.