My research interest is to use quantum-mechanical calculations based on density functional theory (DFT) to understand the fundamental physics in emerging quantum materials for future nano-electronics, quantum information, and energy-related applications. With such understandings, I design novel quantum materials, understand the structure-properties correlations, and propose methods to achieve property modulations for practical applications. My previous and current research projects include first-principle calculations of solid-state materials ranging from crystals, surfaces, interfaces, to various nanostructures.

In particular, I study 

(1) Physics and chemistry at surfaces and interfaces: the self-assembly of molecules on metallic surfaces, electronic and dynamic properties of surface adsorption, heterogeneous catalysis.

(2) Emergent quantum phenomena: low-dimensional topological insulators, ferromagnetic Weyl semimetal, topological superconductors.

(3) Machine learning in condensed matter physics: fast processing of scanning probe microscopy images and machine learning for energy-related materials.