Relativistic DFT, code development, and machine-learning for heavy-element materials.

We are an electronic-structure-theory research lab within the School of Physics at Beihang University (BUAA), Beijing. Our research spans the interdisciplinary fields of physics, chemistry, and computational science — including the development of quantum-chemistry methods and codes, computational materials science, and the exploration of new algorithms based on machine learning and quantum computing.

We are particularly interested in the study of relativistic effects and strong correlations of materials containing heavy elements.