Yang Li

Yang Li is a graduate student in mechanical engineering, developing fast, stable, and quantum-accurate interatomic potentials for molecular dynamics simulations of thermal transport. His research focuses on improving the Taylor Expansion Potential (TEP), a promising method that combines high accuracy with low computational cost but suffers from stability issues. As a MathWorks Fellow, Yang will build a framework for stabilizing and extending TEP models to enable predictive simulations of heat conduction at scale. MATLAB plays a critical role in his work, from symbolic derivation of translational invariance conditions to parameter interpolation and model validation across scales. He uses the Optimization and Deep Learning Toolboxes to extract interatomic parameters from density functional theory and evaluate thermal conductivity with advanced modal analysis techniques. By bridging quantum calculations and atomistic simulations, Yang’s research could unlock new approaches to designing materials with tailored thermal properties, accelerating progress in electronics, energy systems, and heat management technologies.