[1] MPI/OpenMP实现大尺度平面波LR-TDDFT并行计算（计算机并行算法）

Lingyun Wan, Xiaofeng Liu, Jie Liu, Xinming Qin, Wei Hu and Jinlong Yang. Hybrid MPI and OpenMP parallel implementation of large-scale linear-response time-dependent density functional theory with plane-wave basis set. Electron. Struct. 3, 024004 (2021).

[2] 用投影交换子DIIS算法加速杂化泛函电子结构的计算（第一性原理理论加速算法）

Wei Hu, Lin Lin and Chao Yang, Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations, J. Chem. Theory Comput. 13, 5458 (2017).

[3] GPU加速平面波LR-TDDFT计算（计算机并行算法/异构加速）

Qingcai Jiang, Lingyun Wan, Shizhe Jiao, Wei Hu, Junshi Chen and Hong An (2020, December). An Efficient Multi-GPU Implementation for Linear-Response Time-Dependent Density Functional Theory. In 2020 IEEE 22nd International Conference on High Performance Computing and Communications; IEEE 18th International Conference on Smart City; IEEE 6th International Conference on Data Science and Systems (HPCC/SmartCity/DSS) (pp. 197-205). IEEE. 

[4] 采用质心Voronoi镶嵌进行插值可分离密度拟合并应用于杂化泛函计算（第一性原理理论加速算法)

Kun Dong, Wei Hu and Lin Lin, Interpolative separable density fitting through centroidal Voronoi tessellation with applications to hybrid functional electronic structure calculations, J. Chem. Theory Comput. 14, 1311 (2018).

[5] 自适应压缩交换算子实现大尺度平面波杂化泛函计算并应用于研究水在硅烯上的吸附（第一性原理理论加速算法）

Wei Hu, Lin Lin, Amartya S. Banerjee, Eugene Vecharynski and Chao Yang, Adaptively compressed exchange operator for large scale hybrid density functional calculations with applications to the adsorption of water on silicene, J. Chem. Theory Comput. 13, 1188 (2017).

[6] 插值可分离密度拟合近似加速平面波杂化泛函计算并应用于研究硅缺陷（第一性原理理论加速算法）

Wei Hu, Lin Lin and Chao Yang, Interpolative separable density fitting decomposition for accelerating hybrid density functional calculations with applications to defects in silicon. Journal of chemical theory and computation, 13, 5420 (2017).