We contribute to developments of quantum-mechanics-based first-principles methods and packages with the aim of studying large systems and long-time trajectories. Our Github address is https://github.com/MCresearch
1. ABACUS (Atomic-orbital Based Ab-initio Computation at USTC)
ABACUS is an electronic structure package based on density functional theory. ABACUS features systematically improvable atomic orbitals. I took part in developing the ABACUS package from 2006 to 2012 while I was at USTC. ABACUS can efficiently perform ground-state calculations for large systems containing thousands of atoms. Now our group helps to develop ABACUS in the DP modeling community (https://github.com/deepmodeling/abacus-develop), one can also download the package from http://abacus.ustc.edu.cn/
2. DeePMD-kit
We help to develop the GPU version of DeePMD-kit, which trains neural networks to describe many-body interactions among atoms. http://www.deepmd.org