电子结构理论与计算程序开发

见BDF程序项目：

[1] Y. Zhang, B. Suo, Z. Wang, N. Zhang, Z. Li, Y. Lei, W. Zou, J. Gao, D. Peng, Z. Pu, Y. Xiao, Q. Sun, F. Wang, Y. Ma, X. Wang, Y. Guo, and W. Liu, BDF: A relativistic electronic structure program package, J. Chem. Phys. 152, 064113 (2020).