Experience

PhD Researcher

TU Wien – Institute of Materials Chemistry

  • Developing first-principles and machine-learning methods for thermal transport in nanomaterials
  • Investigating heat conduction in quasi-1D systems using Green-Kubo and Boltzmann Transport Equation approaches
  • Contributing to the PULGON project on phonons in nanomaterials via line group symmetry
  • Published in npj Computational Materials and Journal of Chemical Theory and Computation

Graduate Researcher

South China University of Technology

  • First-principles study of electronic structure and topological properties of magnetic materials
  • Developed symmetry-based classification methods for alloy ground-state determination
  • Investigated magnetic phase transitions in perovskite membranes via DFT+U

Education

PhD in Materials Chemistry

TU Wien

MS in Theoretical Physics

South China University of Technology

BS in Physics

South China University of Technology

Skills & Hobbies
Computational Methods
DFT / DFPT

Electronic structure and lattice dynamics via density functional theory

Molecular Dynamics

Ab initio and classical MD for thermal property simulation

Green-Kubo / BTE

Heat transport formalism for thermal conductivity calculation

ML Interatomic Potentials

Machine-learning force fields for accelerated materials simulation

Software & Programming
Python

Data analysis, automation, and scientific computing

VASP

Vienna Ab initio Simulation Package

Phonopy / LAMMPS

Phonon calculations and classical MD simulations

Fortran / Bash

Scientific computing and HPC scripting

Awards
Languages
100%
Chinese
85%
English