Publications

† Corresponding Author
a These authors contributed equally

• “Orbital-Free Density Functional Theory: An attractive electronic structure method for large-scale first-principles simulations”,
  Wenhui Mi^†, Kai Luo, S.B. Trickey^†, and Michele Pavanello^†
  Chemical Reviews (Invited in drafting) (2022)

• “Nonlocal pseudopotential energy density functional for orbital-free density functional theory”,
  Qiang Xu, Cheng Ma, Wenhui Mi, Yanchao Wang^†, and Yanming Ma
  Nat. Commun. 13, 1385 (2022)

• “eQE 2.0: Subsystem DFT Beyond GGA Functionals”,
  Wenhui Mi^†, Xuecheng Shao^†, Alessandro Genova, Davide Ceresoli^†, and Michele Pavanello^†
  Comput. Phys. Commun. 269, 108122 (2021)

• “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)

• “GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals”,
  Xuecheng Shao^†, Wenhui Mi^† and Michele Pavanello^†
  J. Chem. Theory Comput. 17, 3455 (2021)

• “Efficient DFT Solver for Nanoscale Simulations and Beyond”,
  Xuecheng Shao^†, Wenhui Mi^† and Michele Pavanello^†
  J. Phys. Chem. Lett. 12, 4134 (2021)

• “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 (1), e1482 (2021)

• “Nonlocal Subsystem Density Functional Theory”,
  Wenhui Mi and Michele Pavanello^†
  J. Phys. Chem. Lett. 11, (1), 272 (2020)

• “Orbital-free density functional theory correctly models quantum dots when asymptotics, nonlocality, and nonhomogeneity are accounted for”,
  Wenhui Mi and Michele Pavanello^†
  Phys. Rev. B-Rapid Communication 100, 041105(R) (2019)

• ”Ab Initio Structure and Dynamics of CO2 at Supercritical Conditions”,
  Wenhui Mi^†, Pablo Ramos^†, and Michele Pavanello^†
  J. Phys. Chem. Lett. 10, (24), 7554 (2019)

• “Nonlocal kinetic energy functionals by functional integration”,
  Wenhui Mi, Alessandro Genova, and Michele Pavanello^†
  J. Chem. Phys. 148, (18), 184107 (2018)

• “ELSI: A unified software interface for Kohn–Sham electronic structure solvers”,
  Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García, William P. Huhn, Mathias Jacqueli, Weile Jia, Björn Lange, Lin Lin, Jianfeng Lu, Wenhui Mi, Ali Seifitokaldani, Álvaro Vázquez-Mayagoitia, Chao Yang, Haizhao Yang, and Volker Blum^†
  Comput. Phys. Commun. 222, 267-285 (2018)

• “ATLAS: A real-space finite-difference implementation of orbital-free density functional theory”,
  Wenhui Mi^a, Xuecheng Shao^a, Chuanxun Su, Yuanyuan Zhou, Shoutao Zhang, Quan Li, Hui Wang, Lijun Zhang, Maosheng Miao, Yanchao Wang^†, Yanming Ma^†
  Comput. Phys. Commun. 200, (18), 87-95 (2016)

• “First-principle optimal local pseudopotentials construction via optimized effective potential method”,
  Wenhui Mi, Shoutao Zhang, Yanchao Wang^†, Yanming Ma^†, Maosheng Miao^†
  J. Chem. Phys. 144, 134108 (2016)

• “𝒪(NlogN) scaling method to evaluate the ion–electron potential of crystalline solids”,
  Xuecheng Shao^a, Wenhui Mi^a, Qiang Xu, Yanchao Wang^†, and Yanming Ma^†
  J. Chem. Phys. 145, 184110 (2016)