About Me
Currently working on density functional theory and atomistic simulations. I’m interested in the field of computational materials science and scientific computing (including machine learning).
Projects
Atomic-orbital Based Ab-initio Computation for USTC, a density functional theory software package, written mainly in C++.
- Contributed to the development of the software package,
- Helped to integrate the software with PEXSI (https://pexsi.readthedocs.io/),
- Currently implementing the calculation of the hybrid functional in plane-wave basis set.
Education
Peking University
Bachelor of Science in Engineering Mechanics
2021-