Xuecheng Shao

Postdoc @PRG.

Research Interests

  • Development of electronic structure methods and software for large-scale ab-initio materials simulations.
  • Development of complex crystal structure prediction methods and software.
  • Materials simulation based on density functional theory.
  • Investigating the physical and chemical properties of materials.


Dec 14, 2023 Machine learning electronic structure methods paper published.
Oct 07, 2023 DFTpy version 2.1.0 has been released.
Sep 20, 2023 QEpy version 6.5.0 has been released. :sparkles:

selected publications

  1. Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix
    Xuecheng Shao, Lukas Paetow, Mark E Tuckerman, and Michele Pavanello
    Nat. Commun. 14, 6281 (2023)
  2. A symmetry-orientated divide-and-conquer method for crystal structure prediction
    Xuecheng Shao, Jian Lv, Peng Liu, Sen Shao, Pengyue Gao, Hanyu Liu, Yanchao Wang, and Yanming Ma
    J. Chem. Phys. 156, 014105 (2022)
  3. DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
    Xuecheng Shao, Kaili Jiang, Wenhui Mi, Alessandro Genova, and Michele Pavanello
    WIREs Comput. Mol. Sci. 11, e1482 (2021)
  4. Efficient DFT Solver for Nanoscale Simulations and Beyond
    Xuecheng Shao, Wenhui Mi, and Michele Pavanello
    J. Phys. Chem. Lett. 12, 4134 (2021)
  5. Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces
    Xuecheng Shao, Wenhui Mi, and Michele Pavanello
    Phys. Rev. B 104, 045118 (2021)
  6. Large-scale ab initio simulations for periodic system
    Xuecheng Shao, Qiang Xu, Sheng Wang, Jian Lv, Yanchao Wang, and Yanming Ma
    Comput. Phys. Commun. 233, 78 (2018)