Li

Yin

Li Yin works on computation and theory to accelerate the materials design and discovery, with density functional theory (DFT) and nonequilibrium Green’s function formalism. She investigated the novel electronic structure, magnetic anisotropy, magnetoelectric couplings, electric, and magnetic transport properties in multiferroic heterostructures and permanent magnets. She is skilled at the Wannier function tight-binding Hamiltonian model from DFT, which enables the dense band unfolding in disordered materials. Meanwhile, she works on the advanced density functional approximations meta-GGAs for DFT, which are used to accurately simulating the ultrasensitive electronic, vibrational, and optical properties in non-magnetic and magnetic materials with charge density wave at low-cost, providing alternatives to expensive hybrid functionals and many-body theories.

In Carnegie Science, Li Yin will use DFT and machine learning to perform molecular dynamics and other simulations to computationally design exotic materials and help interpret experiments.

Fun Fact: I am excited about the scientific journey. I love dogs very much, although my allergies bother me. I am also a big fan of biking.